2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile

C16H15FN2O2 — CID 60990264

IUPAC2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
SMILESCOc1cc(OC)cc(C(C#N)Nc2cccc(F)c2)c1
InChIInChI=1S/C16H15FN2O2/c1-20-14-6-11(7-15(9-14)21-2)16(10-18)19-13-5-3-4-12(17)8-13/h3-9,16,19H,1-2H3
InChIKeyPIWSZVPZIKSHGV-UHFFFAOYSA-N
MW286.31 g/mol
LogP3.52
Rot. Bonds5

About 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile

2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile (PubChem CID 60990264) has the molecular formula C16H15FN2O2 and a molecular weight of 286.31 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
PubChem CID60990264
Molecular FormulaC16H15FN2O2
Molecular Weight286.31 g/mol
Exact Mass286.11
IUPAC Name2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile
SMILESCOc1cc(OC)cc(C(C#N)Nc2cccc(F)c2)c1
InChIInChI=1S/C16H15FN2O2/c1-20-14-6-11(7-15(9-14)21-2)16(10-18)19-13-5-3-4-12(17)8-13/h3-9,16,19H,1-2H3
InChIKeyPIWSZVPZIKSHGV-UHFFFAOYSA-N
XLogP3.52
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435
2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63075570
2-(3-fluoroanilino)-2-(4-propan-2-yloxyphenyl)acetonitrile
CID 60990349
2-(3-chloroanilino)-2-(3-methoxyphenyl)acetonitrile
CID 54887016
2-(3-bromo-4-fluorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886516
2-(3-fluoroanilino)-2-(3-fluoro-4-hydroxyphenyl)acetonitrile
CID 107686150
2-(3-fluoroanilino)-2-[3-(trifluoromethyl)phenyl]acetonitrile
CID 60990310
(2R)-2-(3-fluoroanilino)-2-(2,4,6-trifluorophenyl)acetonitrile
CID 129394744
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
2-(2-chlorophenyl)-2-(3-fluoroanilino)acetonitrile
CID 54886838
2-[cyano-(3-fluoroanilino)methyl]benzonitrile
CID 107936311
2-(3-bromo-4-methoxyphenyl)-2-(3-methoxyanilino)acetonitrile
CID 61037824

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile (CID 60990264) is 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile is COc1cc(OC)cc(C(C#N)Nc2cccc(F)c2)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile?
The InChIKey is PIWSZVPZIKSHGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O2/c1-20-14-6-11(7-15(9-14)21-2)16(10-18)19-13-5-3-4-12(17)8-13/h3-9,16,19H,1-2H3.
What are the key properties of 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile?
2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile has a molecular weight of 286.31 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-2-(3-fluoroanilino)acetonitrile is sourced from PubChem (CID 60990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).