3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile

C19H21FN2O — CID 110028632

IUPAC3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile
SMILESCC(NC(CCCO)c1ccccc1)c1ccc(C#N)cc1F
InChIInChI=1S/C19H21FN2O/c1-14(17-10-9-15(13-21)12-18(17)20)22-19(8-5-11-23)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,19,22-23H,5,8,11H2,1H3
InChIKeyDPVIKVXWKYDADH-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.86
Rot. Bonds7

About 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile

3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile (PubChem CID 110028632) has the molecular formula C19H21FN2O and a molecular weight of 312.39 g/mol. Its IUPAC name is 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile
PubChem CID110028632
Molecular FormulaC19H21FN2O
Molecular Weight312.39 g/mol
Exact Mass312.16
IUPAC Name3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile
SMILESCC(NC(CCCO)c1ccccc1)c1ccc(C#N)cc1F
InChIInChI=1S/C19H21FN2O/c1-14(17-10-9-15(13-21)12-18(17)20)22-19(8-5-11-23)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,19,22-23H,5,8,11H2,1H3
InChIKeyDPVIKVXWKYDADH-UHFFFAOYSA-N
XLogP3.86
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile
CID 110028663
N-[1-(2,4-difluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 43680852
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
3-fluoro-4-[(1-phenylethylamino)methyl]benzonitrile
CID 43179320
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
N-[(1R)-1-(2-fluorophenyl)ethyl]-1-phenylpropan-1-amine
CID 81380238
4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028645
(4S)-4-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-4-phenylbutan-1-ol
CID 97322792
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089
4-(1-amino-3-hydroxypropyl)-3-fluorobenzonitrile
CID 55298049
(3R)-3-[1-(2-chlorophenyl)ethylamino]-3-phenylpropan-1-ol
CID 111755726
4-fluoro-3-[[[(1S)-1-phenylethyl]amino]methyl]benzonitrile
CID 28564819

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile (CID 110028632) is 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile is CC(NC(CCCO)c1ccccc1)c1ccc(C#N)cc1F.
What is the InChIKey of 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile?
The InChIKey is DPVIKVXWKYDADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O/c1-14(17-10-9-15(13-21)12-18(17)20)22-19(8-5-11-23)16-6-3-2-4-7-16/h2-4,6-7,9-10,12,14,19,22-23H,5,8,11H2,1H3.
What are the key properties of 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile?
3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile has a molecular weight of 312.39 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile is sourced from PubChem (CID 110028632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).