3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene

C50H64F11NOS — CID 158079315

IUPAC3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene
SMILESCC(C)Cc1ccccc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc(S(F)(F)(F)(F)F)cc1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cccc(NC(C)C)c1
InChIInChI=1S/C11H13F3.C10H11F3O.C10H15N.C10H14.C9H11F5S/c1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-8(2)11-10-6-4-5-9(3)7-10;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-3-5-9(6-4-8)15(10,11,12,13)14/h4-7H,1-3H3;3-7H,1-2H3;4-8,11H,1-3H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3
InChIKeyFMTGOKZDOJFJEP-UHFFFAOYSA-N
MW936.11 g/mol
LogP19.01
Rot. Bonds9

About 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene

3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene (PubChem CID 158079315) has the molecular formula C50H64F11NOS and a molecular weight of 936.11 g/mol. Its IUPAC name is 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene
PubChem CID158079315
Molecular FormulaC50H64F11NOS
Molecular Weight936.11 g/mol
Exact Mass935.45
IUPAC Name3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene
SMILESCC(C)Cc1ccccc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc(S(F)(F)(F)(F)F)cc1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cccc(NC(C)C)c1
InChIInChI=1S/C11H13F3.C10H11F3O.C10H15N.C10H14.C9H11F5S/c1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-8(2)11-10-6-4-5-9(3)7-10;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-3-5-9(6-4-8)15(10,11,12,13)14/h4-7H,1-3H3;3-7H,1-2H3;4-8,11H,1-3H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3
InChIKeyFMTGOKZDOJFJEP-UHFFFAOYSA-N
XLogP19.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.11
LogP ≤ 519.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene with MolForge

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Related Compounds

methane;1-methyl-3-propan-2-ylbenzene;bis(1-methyl-4-propan-2-ylbenzene);pentafluoro-(4-propan-2-ylphenoxy)-λ6-sulfane;pentafluoro-(3-propan-2-ylphenyl)-λ6-sulfane
CID 158345256
2-benzyl-N-[3,5-bis(trifluoromethyl)phenyl]-N'-[3-methyl-5-(trifluoromethyl)phenyl]propanediamide
CID 170288135
4-chloro-2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;1-chloro-3-propan-2-ylbenzene;1-methoxy-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;2-methylpropylbenzene;(4-propan-2-ylphenyl) acetate;1-propan-2-yl-4-propan-2-yloxybenzene;1-propan-2-yl-4-(trifluoromethoxy)benzene;1-propan-2-yl-4-(trifluoromethyl)benzene
CID 158345902
N-(3-methylphenyl)-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 65377988
2-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-1-(3-methylphenyl)guanidine
CID 111091127
N-methyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 59711097
[(2S)-1-[(3-methylphenyl)methoxy]-1-oxo-3-[4-(trifluoromethoxy)phenyl]propan-2-yl] (2S)-4-fluoro-4-methyl-2-(methylamino)pentanoate
CID 167158536
N-methyl-1-(3-methylphenyl)-2-(4-propan-2-ylphenyl)ethanamine
CID 63413558
1-[3-bromo-2-(3-methylphenyl)propyl]-4-propan-2-ylbenzene
CID 79423568
1-[2-methyl-1-(4-propan-2-ylphenyl)propan-2-yl]-4-(trifluoromethoxy)benzene
CID 146530214
(1S)-1-phenyl-N-[[4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 28564761
benzyl 2-[4-(trifluoromethoxy)phenyl]propanoate
CID 138500834

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene?
The IUPAC name of 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene (CID 158079315) is 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene?
The canonical SMILES for 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene is CC(C)Cc1ccccc1.CC(C)c1ccc(OC(F)(F)F)cc1.CC(C)c1ccc(S(F)(F)(F)(F)F)cc1.Cc1cc(C(C)C)cc(C(F)(F)F)c1.Cc1cccc(NC(C)C)c1.
What is the InChIKey of 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene?
The InChIKey is FMTGOKZDOJFJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C10H11F3O.C10H15N.C10H14.C9H11F5S/c1-7(2)9-4-8(3)5-10(6-9)11(12,13)14;1-7(2)8-3-5-9(6-4-8)14-10(11,12)13;1-8(2)11-10-6-4-5-9(3)7-10;1-9(2)8-10-6-4-3-5-7-10;1-7(2)8-3-5-9(6-4-8)15(10,11,12,13)14/h4-7H,1-3H3;3-7H,1-2H3;4-8,11H,1-3H3;3-7,9H,8H2,1-2H3;3-7H,1-2H3.
What are the key properties of 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene?
3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene has a molecular weight of 936.11 g/mol, XLogP of 19.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propan-2-ylaniline;1-methyl-3-propan-2-yl-5-(trifluoromethyl)benzene;2-methylpropylbenzene;pentafluoro-(4-propan-2-ylphenyl)-λ6-sulfane;1-propan-2-yl-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 158079315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).