2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile

C18H25FN2 — CID 63476589

IUPAC2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
SMILESCCC(C)(C)C1CCC(Nc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C18H25FN2/c1-4-18(2,3)14-5-7-15(8-6-14)21-16-9-10-17(19)13(11-16)12-20/h9-11,14-15,21H,4-8H2,1-3H3
InChIKeyWNQYPXPBUHWSJH-UHFFFAOYSA-N
MW288.41 g/mol
LogP5.10
Rot. Bonds4

About 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile

2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile (PubChem CID 63476589) has the molecular formula C18H25FN2 and a molecular weight of 288.41 g/mol. Its IUPAC name is 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
PubChem CID63476589
Molecular FormulaC18H25FN2
Molecular Weight288.41 g/mol
Exact Mass288.20
IUPAC Name2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
SMILESCCC(C)(C)C1CCC(Nc2ccc(F)c(C#N)c2)CC1
InChIInChI=1S/C18H25FN2/c1-4-18(2,3)14-5-7-15(8-6-14)21-16-9-10-17(19)13(11-16)12-20/h9-11,14-15,21H,4-8H2,1-3H3
InChIKeyWNQYPXPBUHWSJH-UHFFFAOYSA-N
XLogP5.10
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-fluoro-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63422035
5-[(1-ethylpiperidin-4-yl)amino]-2-fluorobenzonitrile
CID 62315553
2-fluoro-6-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile
CID 43400425
4-[[4-(trifluoromethyl)cyclohexyl]amino]benzene-1,2-dicarbonitrile
CID 107788404
3-chloro-4-methyl-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 63418757
2-fluoro-5-(spiro[4.5]decan-8-ylamino)benzonitrile
CID 114817606
2-fluoro-5-(oxepan-4-ylamino)benzonitrile
CID 65079147
5-(ethylamino)-2-fluorobenzonitrile
CID 62316083
5-[(3-aminocyclobutyl)amino]-2-fluorobenzonitrile
CID 80562506
4-chloro-3-methoxy-N-[4-(2-methylbutan-2-yl)cyclohexyl]aniline
CID 107621247
5-(cyclohexylmethylamino)-2-fluorobenzonitrile
CID 62317493
5-[(2,6-dimethylcyclohexyl)amino]-2-fluorobenzonitrile
CID 63476932

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile?
The IUPAC name of 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile (CID 63476589) is 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile is CCC(C)(C)C1CCC(Nc2ccc(F)c(C#N)c2)CC1.
What is the InChIKey of 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile?
The InChIKey is WNQYPXPBUHWSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2/c1-4-18(2,3)14-5-7-15(8-6-14)21-16-9-10-17(19)13(11-16)12-20/h9-11,14-15,21H,4-8H2,1-3H3.
What are the key properties of 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile?
2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile has a molecular weight of 288.41 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 63476589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).