3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile

C18H19FN2O — CID 111121872

IUPAC3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(CCO)CCc2ccccc2)c(F)c1
InChIInChI=1S/C18H19FN2O/c19-18-12-16(13-20)6-7-17(18)14-21(10-11-22)9-8-15-4-2-1-3-5-15/h1-7,12,22H,8-11,14H2
InChIKeySZDNBFPDQQINMF-UHFFFAOYSA-N
MW298.36 g/mol
LogP2.73
Rot. Bonds7

About 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile

3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile (PubChem CID 111121872) has the molecular formula C18H19FN2O and a molecular weight of 298.36 g/mol. Its IUPAC name is 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile
PubChem CID111121872
Molecular FormulaC18H19FN2O
Molecular Weight298.36 g/mol
Exact Mass298.15
IUPAC Name3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile
SMILESN#Cc1ccc(CN(CCO)CCc2ccccc2)c(F)c1
InChIInChI=1S/C18H19FN2O/c19-18-12-16(13-20)6-7-17(18)14-21(10-11-22)9-8-15-4-2-1-3-5-15/h1-7,12,22H,8-11,14H2
InChIKeySZDNBFPDQQINMF-UHFFFAOYSA-N
XLogP2.73
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-[(2,4-difluorophenyl)methyl]-N'-(2-phenylethyl)ethane-1,2-diamine;hydrochloride
CID 120871833
2-[(4-cyano-2-fluorophenyl)methyl-prop-2-enylamino]acetic acid
CID 79277564
3-methyl-4-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 114481231
4-(2-bromoethyl)-3-fluorobenzonitrile
CID 142784227
2-[(2-methoxyphenyl)methyl-(2-phenylethyl)amino]ethanol
CID 110932203
4-[[ethyl(prop-2-enyl)amino]methyl]-3-fluorobenzonitrile
CID 47038993
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluorobenzonitrile
CID 78927351
3-fluoro-4-[[methyl(propyl)amino]methyl]benzonitrile
CID 43271253
4-[[2-aminoethyl(methyl)amino]methyl]-3-fluorobenzonitrile
CID 62685924
4-[(4-cyano-2-fluorophenyl)methyl-methylamino]butanoic acid
CID 55006024
2-[(4-bromophenyl)methyl-(2-phenylethyl)amino]ethanol
CID 86942997
2-[benzyl(2-pyridin-4-ylethyl)amino]ethanol
CID 60649363

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile (CID 111121872) is 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile is N#Cc1ccc(CN(CCO)CCc2ccccc2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile?
The InChIKey is SZDNBFPDQQINMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O/c19-18-12-16(13-20)6-7-17(18)14-21(10-11-22)9-8-15-4-2-1-3-5-15/h1-7,12,22H,8-11,14H2.
What are the key properties of 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile?
3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile has a molecular weight of 298.36 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-hydroxyethyl(2-phenylethyl)amino]methyl]benzonitrile is sourced from PubChem (CID 111121872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).