1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine

C127H189F4N5O8S2 — CID 158107517

IUPAC1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine
SMILESC.C.CC(C)c1cc(OCCN2CCCCC2)ccc1C(F)(F)F.CC(C)c1cccc(F)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(OCCN2CCCCC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1N1CCOCC1.CC(C)c1ccccc1OCCN1CCCCC1.CC(C)c1ccccc1S(C)(=O)=O.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
InChIInChI=1S/C17H24F3NO.2C16H25NO.C14H21N.C13H19NO.2C10H14O2S.2C10H14.C9H11F.2CH4/c1-13(2)15-12-14(6-7-16(15)17(18,19)20)22-11-10-21-8-4-3-5-9-21;1-14(2)15-8-4-5-9-16(15)18-13-12-17-10-6-3-7-11-17;1-14(2)15-7-6-8-16(13-15)18-12-11-17-9-4-3-5-10-17;1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-11(2)12-5-3-4-6-13(12)14-7-9-15-10-8-14;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-4-3-5-9(10)6-8;;/h6-7,12-13H,3-5,8-11H2,1-2H3;4-5,8-9,14H,3,6-7,10-13H2,1-2H3;6-8,13-14H,3-5,9-12H2,1-2H3;6-8,11-12H,3-5,9-10H2,1-2H3;3-6,11H,7-10H2,1-2H3;2*4-8H,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;2*1H4
InChIKeyFQAGAUVWDDWQSP-UHFFFAOYSA-N
MW2054.06 g/mol
LogP33.37
Rot. Bonds26

About 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine

1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine (PubChem CID 158107517) has the molecular formula C127H189F4N5O8S2 and a molecular weight of 2054.06 g/mol. Its IUPAC name is 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine.

Molecular Properties

Compound Name1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine
PubChem CID158107517
Molecular FormulaC127H189F4N5O8S2
Molecular Weight2054.06 g/mol
Exact Mass2052.39
IUPAC Name1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine
SMILESC.C.CC(C)c1cc(OCCN2CCCCC2)ccc1C(F)(F)F.CC(C)c1cccc(F)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(OCCN2CCCCC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1N1CCOCC1.CC(C)c1ccccc1OCCN1CCCCC1.CC(C)c1ccccc1S(C)(=O)=O.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C
InChIInChI=1S/C17H24F3NO.2C16H25NO.C14H21N.C13H19NO.2C10H14O2S.2C10H14.C9H11F.2CH4/c1-13(2)15-12-14(6-7-16(15)17(18,19)20)22-11-10-21-8-4-3-5-9-21;1-14(2)15-8-4-5-9-16(15)18-13-12-17-10-6-3-7-11-17;1-14(2)15-7-6-8-16(13-15)18-12-11-17-9-4-3-5-10-17;1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-11(2)12-5-3-4-6-13(12)14-7-9-15-10-8-14;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-4-3-5-9(10)6-8;;/h6-7,12-13H,3-5,8-11H2,1-2H3;4-5,8-9,14H,3,6-7,10-13H2,1-2H3;6-8,13-14H,3-5,9-12H2,1-2H3;6-8,11-12H,3-5,9-10H2,1-2H3;3-6,11H,7-10H2,1-2H3;2*4-8H,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;2*1H4
InChIKeyFQAGAUVWDDWQSP-UHFFFAOYSA-N
XLogP33.37
TPSA121.40 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds26
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002054.06
LogP ≤ 533.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Analyze 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine?
The IUPAC name of 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine (CID 158107517) is 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine.
What is the SMILES notation for 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine?
The canonical SMILES for 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine is C.C.CC(C)c1cc(OCCN2CCCCC2)ccc1C(F)(F)F.CC(C)c1cccc(F)c1.CC(C)c1cccc(N2CCCCC2)c1.CC(C)c1cccc(OCCN2CCCCC2)c1.CC(C)c1cccc(S(C)(=O)=O)c1.CC(C)c1ccccc1N1CCOCC1.CC(C)c1ccccc1OCCN1CCCCC1.CC(C)c1ccccc1S(C)(=O)=O.Cc1cccc(C(C)C)c1.Cc1ccccc1C(C)C.
What is the InChIKey of 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine?
The InChIKey is FQAGAUVWDDWQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO.2C16H25NO.C14H21N.C13H19NO.2C10H14O2S.2C10H14.C9H11F.2CH4/c1-13(2)15-12-14(6-7-16(15)17(18,19)20)22-11-10-21-8-4-3-5-9-21;1-14(2)15-8-4-5-9-16(15)18-13-12-17-10-6-3-7-11-17;1-14(2)15-7-6-8-16(13-15)18-12-11-17-9-4-3-5-10-17;1-12(2)13-7-6-8-14(11-13)15-9-4-3-5-10-15;1-11(2)12-5-3-4-6-13(12)14-7-9-15-10-8-14;1-8(2)9-5-4-6-10(7-9)13(3,11)12;1-8(2)9-6-4-5-7-10(9)13(3,11)12;1-8(2)10-6-4-5-9(3)7-10;1-8(2)10-7-5-4-6-9(10)3;1-7(2)8-4-3-5-9(10)6-8;;/h6-7,12-13H,3-5,8-11H2,1-2H3;4-5,8-9,14H,3,6-7,10-13H2,1-2H3;6-8,13-14H,3-5,9-12H2,1-2H3;6-8,11-12H,3-5,9-10H2,1-2H3;3-6,11H,7-10H2,1-2H3;2*4-8H,1-3H3;2*4-8H,1-3H3;3-7H,1-2H3;2*1H4.
What are the key properties of 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine?
1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine has a molecular weight of 2054.06 g/mol, XLogP of 33.37, 26 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methylsulfonyl-2-propan-2-ylbenzene;1-methylsulfonyl-3-propan-2-ylbenzene;1-[2-(2-propan-2-ylphenoxy)ethyl]piperidine;1-[2-(3-propan-2-ylphenoxy)ethyl]piperidine;4-(2-propan-2-ylphenyl)morpholine;1-(3-propan-2-ylphenyl)piperidine;1-[2-[3-propan-2-yl-4-(trifluoromethyl)phenoxy]ethyl]piperidine is sourced from PubChem (CID 158107517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).