1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile

C16H21FN2 — CID 81320438

IUPAC1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)(C)CCC1(C#N)Nc1cccc(F)c1
InChIInChI=1S/C16H21FN2/c1-12-10-15(2,3)7-8-16(12,11-18)19-14-6-4-5-13(17)9-14/h4-6,9,12,19H,7-8,10H2,1-3H3
InChIKeyVNMRULYVNCEEAS-UHFFFAOYSA-N
MW260.36 g/mol
LogP4.35
Rot. Bonds2

About 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile

1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile (PubChem CID 81320438) has the molecular formula C16H21FN2 and a molecular weight of 260.36 g/mol. Its IUPAC name is 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile
PubChem CID81320438
Molecular FormulaC16H21FN2
Molecular Weight260.36 g/mol
Exact Mass260.17
IUPAC Name1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile
SMILESCC1CC(C)(C)CCC1(C#N)Nc1cccc(F)c1
InChIInChI=1S/C16H21FN2/c1-12-10-15(2,3)7-8-16(12,11-18)19-14-6-4-5-13(17)9-14/h4-6,9,12,19H,7-8,10H2,1-3H3
InChIKeyVNMRULYVNCEEAS-UHFFFAOYSA-N
XLogP4.35
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-fluoroanilino)-2-methylpiperidine-4-carbonitrile
CID 68663847
1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexane-1-carbonitrile
CID 115999177
(2S,4R)-4-cyano-4-(3-fluoroanilino)-2-methylpiperidine-1-carboxylic acid
CID 69409369
8-(3-fluoroanilino)spiro[4.5]decane-8-carbonitrile
CID 114818285
2,5-dimethyl-1-(3-methylanilino)cyclohexane-1-carbonitrile
CID 64756564
1-(3-bromoanilino)-2,4-dimethylcyclohexane-1-carbonitrile
CID 64753909
4-(3-fluoroanilino)-1,1-dioxothiane-4-carbonitrile
CID 54982863
1-cyclopropyl-3-(3-fluoroanilino)pyrrolidine-3-carbonitrile
CID 55139666
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-methylaniline
CID 81321624
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
N-[1-(aminomethyl)-2,4,4-trimethylcyclohexyl]-3-bromoaniline
CID 81321069
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile?
The IUPAC name of 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile (CID 81320438) is 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile?
The canonical SMILES for 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile is CC1CC(C)(C)CCC1(C#N)Nc1cccc(F)c1.
What is the InChIKey of 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile?
The InChIKey is VNMRULYVNCEEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2/c1-12-10-15(2,3)7-8-16(12,11-18)19-14-6-4-5-13(17)9-14/h4-6,9,12,19H,7-8,10H2,1-3H3.
What are the key properties of 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile?
1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile has a molecular weight of 260.36 g/mol, XLogP of 4.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoroanilino)-2,4,4-trimethylcyclohexane-1-carbonitrile is sourced from PubChem (CID 81320438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).