2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile

C12H15FN2O — CID 116501909

IUPAC2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile
SMILESCOCC(C)C(C#N)Nc1cccc(F)c1
InChIInChI=1S/C12H15FN2O/c1-9(8-16-2)12(7-14)15-11-5-3-4-10(13)6-11/h3-6,9,12,15H,8H2,1-2H3
InChIKeyJWRKHKRAFPOACL-UHFFFAOYSA-N
MW222.26 g/mol
LogP2.41
Rot. Bonds5

About 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile

2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile (PubChem CID 116501909) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile.

Molecular Properties

Compound Name2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile
PubChem CID116501909
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile
SMILESCOCC(C)C(C#N)Nc1cccc(F)c1
InChIInChI=1S/C12H15FN2O/c1-9(8-16-2)12(7-14)15-11-5-3-4-10(13)6-11/h3-6,9,12,15H,8H2,1-2H3
InChIKeyJWRKHKRAFPOACL-UHFFFAOYSA-N
XLogP2.41
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloroanilino)-3-methylpentanenitrile
CID 61319933
2-(3-fluoroanilino)-4,4-dimethylpentanenitrile
CID 62952128
3-cyano-3-(3-fluoroanilino)-N-methylpropanamide
CID 66428420
2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
CID 60990264
1-(3-fluoroanilino)-3-methoxypropan-2-ol
CID 63928582
2-N-(3-fluorophenyl)-3-methylpentane-1,2-diamine
CID 65382983
2-(3-fluoroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60990349
3-fluoro-N-[(3S)-2-methylpentan-3-yl]aniline
CID 93282117
(2R)-2-(3-fluoroanilino)-2-(2,4,6-trifluorophenyl)acetonitrile
CID 129394744
2-(3-fluoroanilino)-3-methoxy-2-methylpropanenitrile
CID 62535308
[(1S)-1-cyanoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9223815
2-(3-fluoroanilino)-2-(5-methyloxolan-2-yl)acetonitrile
CID 82837872

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile?
The IUPAC name of 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile (CID 116501909) is 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile.
What is the SMILES notation for 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile?
The canonical SMILES for 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile is COCC(C)C(C#N)Nc1cccc(F)c1.
What is the InChIKey of 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile?
The InChIKey is JWRKHKRAFPOACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(8-16-2)12(7-14)15-11-5-3-4-10(13)6-11/h3-6,9,12,15H,8H2,1-2H3.
What are the key properties of 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile?
2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile has a molecular weight of 222.26 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-4-methoxy-3-methylbutanenitrile is sourced from PubChem (CID 116501909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).