(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile

C16H13FN2O — CID 156877203

IUPAC(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile
SMILESC/C(Nc1ccc(F)cc1)=C(\C#N)c1cccc(O)c1
InChIInChI=1S/C16H13FN2O/c1-11(19-14-7-5-13(17)6-8-14)16(10-18)12-3-2-4-15(20)9-12/h2-9,19-20H,1H3/b16-11-
InChIKeyROQYQUDSXHQASH-WJDWOHSUSA-N
MW268.29 g/mol
LogP3.90
Rot. Bonds3

About (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile

(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile (PubChem CID 156877203) has the molecular formula C16H13FN2O and a molecular weight of 268.29 g/mol. Its IUPAC name is (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile
PubChem CID156877203
Molecular FormulaC16H13FN2O
Molecular Weight268.29 g/mol
Exact Mass268.10
IUPAC Name(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile
SMILESC/C(Nc1ccc(F)cc1)=C(\C#N)c1cccc(O)c1
InChIInChI=1S/C16H13FN2O/c1-11(19-14-7-5-13(17)6-8-14)16(10-18)12-3-2-4-15(20)9-12/h2-9,19-20H,1H3/b16-11-
InChIKeyROQYQUDSXHQASH-WJDWOHSUSA-N
XLogP3.90
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

3-anilino-2-phenylbut-2-enenitrile
CID 134837967
4-fluoro-N-[1-(3-methylsulfanylphenyl)ethenyl]aniline
CID 166668682
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7483604
2-cyano-N-(4-fluorophenyl)-3-(3-hydroxyphenyl)prop-2-enamide
CID 2874931
(Z)-2-cyano-3-(4-fluoroanilino)but-2-enoic acid
CID 134264137
carbon dioxide;(E)-2-ethyl-3-(4-fluoroanilino)but-2-enenitrile
CID 160563627
N-[3-[1-[2-(4-fluorobenzoyl)hydrazinyl]ethenyl]phenyl]acetamide
CID 2690799
3-[3-(3-hydroxyphenyl)but-2-en-2-yl]phenol
CID 23766294
N-(4-fluorophenyl)-3,5-dihydroxybenzamide
CID 103891338
3-hydroxy-N-(4-methylphenyl)benzamide
CID 10900357
2-[(2-cyanoacetyl)amino]-N-(4-fluorophenyl)benzamide
CID 168522524
(Z)-3-(3-acetylanilino)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 108827344

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile?
The IUPAC name of (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile (CID 156877203) is (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile.
What is the SMILES notation for (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile?
The canonical SMILES for (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile is C/C(Nc1ccc(F)cc1)=C(\C#N)c1cccc(O)c1.
What is the InChIKey of (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile?
The InChIKey is ROQYQUDSXHQASH-WJDWOHSUSA-N. The full InChI is InChI=1S/C16H13FN2O/c1-11(19-14-7-5-13(17)6-8-14)16(10-18)12-3-2-4-15(20)9-12/h2-9,19-20H,1H3/b16-11-.
What are the key properties of (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile?
(E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile has a molecular weight of 268.29 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoroanilino)-2-(3-hydroxyphenyl)but-2-enenitrile is sourced from PubChem (CID 156877203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).