2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile

C15H13FN2O2 — CID 60986867

IUPAC2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
SMILESCOc1cc(C(C#N)Nc2ccc(F)cc2)ccc1O
InChIInChI=1S/C15H13FN2O2/c1-20-15-8-10(2-7-14(15)19)13(9-17)18-12-5-3-11(16)4-6-12/h2-8,13,18-19H,1H3
InChIKeyXTQPKLVRPUGBGB-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.22
Rot. Bonds4

About 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile

2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile (PubChem CID 60986867) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
PubChem CID60986867
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
SMILESCOc1cc(C(C#N)Nc2ccc(F)cc2)ccc1O
InChIInChI=1S/C15H13FN2O2/c1-20-15-8-10(2-7-14(15)19)13(9-17)18-12-5-3-11(16)4-6-12/h2-8,13,18-19H,1H3
InChIKeyXTQPKLVRPUGBGB-UHFFFAOYSA-N
XLogP3.22
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987649
4-[1-(4-fluoroanilino)ethyl]-2-methoxyphenol
CID 43194672
2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 107686148
2-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 107686157
2-(3,4-difluorophenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886674
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
2-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987531
2-(3-bromo-4-methylphenyl)-2-(4-fluoroanilino)acetonitrile
CID 105401756
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786
2-(4-bromoanilino)-2-(4-fluorophenyl)acetonitrile
CID 54886157

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile?
The IUPAC name of 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile (CID 60986867) is 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile?
The canonical SMILES for 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile is COc1cc(C(C#N)Nc2ccc(F)cc2)ccc1O.
What is the InChIKey of 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile?
The InChIKey is XTQPKLVRPUGBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-20-15-8-10(2-7-14(15)19)13(9-17)18-12-5-3-11(16)4-6-12/h2-8,13,18-19H,1H3.
What are the key properties of 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile?
2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile has a molecular weight of 272.28 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile is sourced from PubChem (CID 60986867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).