2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile

C15H13FN2O2 — CID 107686148

IUPAC2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile
SMILESCOc1ccc(NC(C#N)c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C15H13FN2O2/c1-20-12-5-3-11(4-6-12)18-14(9-17)10-2-7-15(19)13(16)8-10/h2-8,14,18-19H,1H3
InChIKeyMARHOWAKAFQIJH-UHFFFAOYSA-N
MW272.28 g/mol
LogP3.22
Rot. Bonds4

About 2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile

2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile (PubChem CID 107686148) has the molecular formula C15H13FN2O2 and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile
PubChem CID107686148
Molecular FormulaC15H13FN2O2
Molecular Weight272.28 g/mol
Exact Mass272.10
IUPAC Name2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile
SMILESCOc1ccc(NC(C#N)c2ccc(O)c(F)c2)cc1
InChIInChI=1S/C15H13FN2O2/c1-20-12-5-3-11(4-6-12)18-14(9-17)10-2-7-15(19)13(16)8-10/h2-8,14,18-19H,1H3
InChIKeyMARHOWAKAFQIJH-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 60987304
2-(4-fluoroanilino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 60986867
2-(3-fluoro-4-hydroxyphenyl)-2-(2-methoxyanilino)acetonitrile
CID 107686157
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 65026574
(2S)-2-anilino-2-(4-methoxyphenyl)acetonitrile
CID 899635
3-[cyano-(4-methoxyanilino)methyl]benzonitrile
CID 60987197
2-(3,4-difluorophenyl)-2-(4-fluoroanilino)acetonitrile
CID 54886674
2-(3-methoxyanilino)-2-(3,4,5-trifluorophenyl)acetonitrile
CID 63075570
2-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987649
2-anilino-2-(3,4-difluorophenyl)acetonitrile
CID 54886668
2-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)acetonitrile
CID 60987531
2-(3-methoxyanilino)-2-(3-methoxyphenyl)acetonitrile
CID 60990435

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile?
The IUPAC name of 2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile (CID 107686148) is 2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile.
What is the SMILES notation for 2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile?
The canonical SMILES for 2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile is COc1ccc(NC(C#N)c2ccc(O)c(F)c2)cc1.
What is the InChIKey of 2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile?
The InChIKey is MARHOWAKAFQIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2/c1-20-12-5-3-11(4-6-12)18-14(9-17)10-2-7-15(19)13(16)8-10/h2-8,14,18-19H,1H3.
What are the key properties of 2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile?
2-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)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-(3-fluoro-4-hydroxyphenyl)-2-(4-methoxyanilino)acetonitrile is sourced from PubChem (CID 107686148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).