1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine

C33H43FN2 — CID 178045849

IUPAC1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine
SMILESCC(C)c1ccc(C#N)cc1.CC(C)c1cccc(N2CCCC2)c1.Cc1cc(C(C)C)ccc1F
InChIInChI=1S/C13H19N.C10H13F.C10H11N/c1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)10-5-3-9(7-11)4-6-10/h5-7,10-11H,3-4,8-9H2,1-2H3;4-7H,1-3H3;3-6,8H,1-2H3
InChIKeyKTTWCLVYDKIAFL-UHFFFAOYSA-N
MW486.72 g/mol
LogP9.35
Rot. Bonds4

About 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine

1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine (PubChem CID 178045849) has the molecular formula C33H43FN2 and a molecular weight of 486.72 g/mol. Its IUPAC name is 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine.

Molecular Properties

Compound Name1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine
PubChem CID178045849
Molecular FormulaC33H43FN2
Molecular Weight486.72 g/mol
Exact Mass486.34
IUPAC Name1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine
SMILESCC(C)c1ccc(C#N)cc1.CC(C)c1cccc(N2CCCC2)c1.Cc1cc(C(C)C)ccc1F
InChIInChI=1S/C13H19N.C10H13F.C10H11N/c1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)10-5-3-9(7-11)4-6-10/h5-7,10-11H,3-4,8-9H2,1-2H3;4-7H,1-3H3;3-6,8H,1-2H3
InChIKeyKTTWCLVYDKIAFL-UHFFFAOYSA-N
XLogP9.35
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.72
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-pyrrolidin-1-ylphenyl)benzonitrile
CID 168513837
1-[(4-cyanophenyl)methyl]-3-[(1S)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050725
1-[(4-cyanophenyl)methyl]-3-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]urea
CID 97050726
1-(3-cyclopropyl-5-propan-2-ylphenyl)pyrrolidine;1-(3-propan-2-ylphenyl)pyrrolidine
CID 156851276
4-fluoro-3-methylbenzonitrile
CID 2779180
(4-fluoro-3-methylphenyl)-(4-propan-2-ylphenyl)methanamine
CID 62789476
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
4,4-dimethyl-1-(3-propan-2-ylphenyl)piperidine
CID 165121154
4-[[(1R)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]-1-(3-pyrrolidin-1-ylphenyl)ethoxy]methyl]benzonitrile
CID 92772696
3,3-diethyl-1-(3-propan-2-ylphenyl)-1,4-diazepane
CID 64943529
4-fluorobenzonitrile;4-piperidin-1-ylbenzonitrile
CID 158355573
3-[4-(4-chlorophenyl)piperazin-1-yl]benzonitrile
CID 102815269

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine?
The IUPAC name of 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine (CID 178045849) is 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine.
What is the SMILES notation for 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine?
The canonical SMILES for 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine is CC(C)c1ccc(C#N)cc1.CC(C)c1cccc(N2CCCC2)c1.Cc1cc(C(C)C)ccc1F.
What is the InChIKey of 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine?
The InChIKey is KTTWCLVYDKIAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C10H13F.C10H11N/c1-11(2)12-6-5-7-13(10-12)14-8-3-4-9-14;1-7(2)9-4-5-10(11)8(3)6-9;1-8(2)10-5-3-9(7-11)4-6-10/h5-7,10-11H,3-4,8-9H2,1-2H3;4-7H,1-3H3;3-6,8H,1-2H3.
What are the key properties of 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine?
1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine has a molecular weight of 486.72 g/mol, XLogP of 9.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzonitrile;1-(3-propan-2-ylphenyl)pyrrolidine is sourced from PubChem (CID 178045849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).