2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile

C16H15FN2O — CID 107936215

IUPAC2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile
SMILESCC(O)c1ccccc1NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H15FN2O/c1-11(20)14-4-2-3-5-16(14)19-10-12-6-7-15(17)13(8-12)9-18/h2-8,11,19-20H,10H2,1H3
InChIKeyKYHVGVCLMXODRA-UHFFFAOYSA-N
MW270.31 g/mol
LogP3.36
Rot. Bonds4

About 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile

2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile (PubChem CID 107936215) has the molecular formula C16H15FN2O and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile
PubChem CID107936215
Molecular FormulaC16H15FN2O
Molecular Weight270.31 g/mol
Exact Mass270.12
IUPAC Name2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile
SMILESCC(O)c1ccccc1NCc1ccc(F)c(C#N)c1
InChIInChI=1S/C16H15FN2O/c1-11(20)14-4-2-3-5-16(14)19-10-12-6-7-15(17)13(8-12)9-18/h2-8,11,19-20H,10H2,1H3
InChIKeyKYHVGVCLMXODRA-UHFFFAOYSA-N
XLogP3.36
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(2-bromoanilino)methyl]-2-fluorobenzonitrile
CID 103756645
1-[2-[(3-fluorophenyl)methylamino]phenyl]ethanol
CID 54962584
2-[(3-cyano-4-fluorophenyl)methylamino]-6-methylbenzonitrile
CID 107880704
5-[(5-bromo-2,4-difluoroanilino)methyl]-2-fluorobenzonitrile
CID 102847184
1-[2-[(1-methyl-2,3-dihydroindol-5-yl)methylamino]phenyl]ethanol
CID 62096876
2-(1-chloroethyl)-N-[(3-chloro-4-fluorophenyl)methyl]aniline
CID 103041354
2-fluoro-5-[[(2-hydroxy-4,4-dimethylpentyl)amino]methyl]benzonitrile
CID 107880610
2-fluoro-5-[(2-methylpentan-3-ylamino)methyl]benzonitrile
CID 107880125
2-methoxy-4-[(2-methylsulfanylanilino)methyl]benzonitrile
CID 107644712
4-[(2-cyanoanilino)methyl]-2-fluorobenzoic acid
CID 106699568
5-[(2-bromo-5-chloro-4-methylanilino)methyl]-2-fluorobenzonitrile
CID 107880431
5-[(2,2-dimethylhydrazinyl)methyl]-2-fluorobenzonitrile
CID 107880389

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile (CID 107936215) is 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile is CC(O)c1ccccc1NCc1ccc(F)c(C#N)c1.
What is the InChIKey of 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile?
The InChIKey is KYHVGVCLMXODRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O/c1-11(20)14-4-2-3-5-16(14)19-10-12-6-7-15(17)13(8-12)9-18/h2-8,11,19-20H,10H2,1H3.
What are the key properties of 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile?
2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile has a molecular weight of 270.31 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[[2-(1-hydroxyethyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 107936215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).