2-(4-fluoro-3-methylanilino)butanenitrile

C11H13FN2 — CID 62811200

IUPAC2-(4-fluoro-3-methylanilino)butanenitrile
SMILESCCC(C#N)Nc1ccc(F)c(C)c1
InChIInChI=1S/C11H13FN2/c1-3-9(7-13)14-10-4-5-11(12)8(2)6-10/h4-6,9,14H,3H2,1-2H3
InChIKeyKQZMRCDKZNAFHH-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.85
Rot. Bonds3

About 2-(4-fluoro-3-methylanilino)butanenitrile

2-(4-fluoro-3-methylanilino)butanenitrile (PubChem CID 62811200) has the molecular formula C11H13FN2 and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylanilino)butanenitrile.

Molecular Properties

Compound Name2-(4-fluoro-3-methylanilino)butanenitrile
PubChem CID62811200
Molecular FormulaC11H13FN2
Molecular Weight192.24 g/mol
Exact Mass192.11
IUPAC Name2-(4-fluoro-3-methylanilino)butanenitrile
SMILESCCC(C#N)Nc1ccc(F)c(C)c1
InChIInChI=1S/C11H13FN2/c1-3-9(7-13)14-10-4-5-11(12)8(2)6-10/h4-6,9,14H,3H2,1-2H3
InChIKeyKQZMRCDKZNAFHH-UHFFFAOYSA-N
XLogP2.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-fluoro-3-methylanilino)butanoic acid
CID 64670151
4-fluoro-3-methyl-N-(1-phenylpropyl)aniline
CID 62809853
2-(3,4-dimethylanilino)-4-methylpentanenitrile
CID 82127096
2-fluoro-4-(pent-1-yn-3-ylamino)benzonitrile
CID 106230801
4-fluoro-3-methyl-N-(5-methylhexan-2-yl)aniline
CID 63478411
2-[4-(cyanomethyl)anilino]butanenitrile
CID 62303541
2-N-(4-fluoro-3-methylphenyl)propane-1,2-diamine
CID 82503971
2-(1-benzothiophen-5-ylamino)butanenitrile
CID 65475855
2-(4-bromo-3-fluoroanilino)pentanenitrile
CID 175278343
2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetonitrile
CID 62121158
2-(4-chloroanilino)-2-(4-fluoro-3-methylphenyl)acetonitrile
CID 62121850
2-N-(4-fluoro-3-methylphenyl)-3-methylbutane-1,2-diamine
CID 115137867

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylanilino)butanenitrile?
The IUPAC name of 2-(4-fluoro-3-methylanilino)butanenitrile (CID 62811200) is 2-(4-fluoro-3-methylanilino)butanenitrile.
What is the SMILES notation for 2-(4-fluoro-3-methylanilino)butanenitrile?
The canonical SMILES for 2-(4-fluoro-3-methylanilino)butanenitrile is CCC(C#N)Nc1ccc(F)c(C)c1.
What is the InChIKey of 2-(4-fluoro-3-methylanilino)butanenitrile?
The InChIKey is KQZMRCDKZNAFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2/c1-3-9(7-13)14-10-4-5-11(12)8(2)6-10/h4-6,9,14H,3H2,1-2H3.
What are the key properties of 2-(4-fluoro-3-methylanilino)butanenitrile?
2-(4-fluoro-3-methylanilino)butanenitrile has a molecular weight of 192.24 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylanilino)butanenitrile is sourced from PubChem (CID 62811200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).