4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile

C17H16ClFN2O — CID 110028663

IUPAC4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile
SMILESCC(NC(CO)c1ccc(Cl)cc1)c1ccc(C#N)cc1F
InChIInChI=1S/C17H16ClFN2O/c1-11(15-7-2-12(9-20)8-16(15)19)21-17(10-22)13-3-5-14(18)6-4-13/h2-8,11,17,21-22H,10H2,1H3
InChIKeyQTTAFHFWQGFVDR-UHFFFAOYSA-N
MW318.78 g/mol
LogP3.73
Rot. Bonds5

About 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile

4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile (PubChem CID 110028663) has the molecular formula C17H16ClFN2O and a molecular weight of 318.78 g/mol. Its IUPAC name is 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile
PubChem CID110028663
Molecular FormulaC17H16ClFN2O
Molecular Weight318.78 g/mol
Exact Mass318.09
IUPAC Name4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile
SMILESCC(NC(CO)c1ccc(Cl)cc1)c1ccc(C#N)cc1F
InChIInChI=1S/C17H16ClFN2O/c1-11(15-7-2-12(9-20)8-16(15)19)21-17(10-22)13-3-5-14(18)6-4-13/h2-8,11,17,21-22H,10H2,1H3
InChIKeyQTTAFHFWQGFVDR-UHFFFAOYSA-N
XLogP3.73
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.78
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[1-[(4-hydroxy-1-phenylbutyl)amino]ethyl]benzonitrile
CID 110028632
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 82964918
3-fluoro-4-propan-2-ylbenzonitrile;4-propan-2-ylbenzonitrile
CID 166089118
(2R)-2-(4-chlorophenyl)-2-(propan-2-ylamino)ethanol
CID 93470492
4-[1-[[(1S)-1-(4-chlorophenyl)ethyl]amino]ethyl]benzonitrile
CID 81353264
3-fluoro-4-(1-hydroxyethyl)benzonitrile
CID 130733695
4-[1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]ethyl]-3-fluorophenol
CID 107715286
2-(4-chlorophenyl)-2-[1-(5-methyl-1H-pyrazol-4-yl)ethylamino]ethanol
CID 110011147
4-[1-[(2-ethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028651
(2R)-2-(4-chlorophenyl)-2-[[(1R)-1-(5-methylfuran-2-yl)ethyl]amino]ethanol
CID 97056665
(2S)-2-phenyl-2-[1-(2,3,4-trichlorophenyl)ethylamino]ethanol
CID 103783992
4-[1-[(2,2-diethyl-4-hydroxybutyl)amino]ethyl]-3-fluorobenzonitrile
CID 110028645

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile?
The IUPAC name of 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile (CID 110028663) is 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile?
The canonical SMILES for 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile is CC(NC(CO)c1ccc(Cl)cc1)c1ccc(C#N)cc1F.
What is the InChIKey of 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile?
The InChIKey is QTTAFHFWQGFVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN2O/c1-11(15-7-2-12(9-20)8-16(15)19)21-17(10-22)13-3-5-14(18)6-4-13/h2-8,11,17,21-22H,10H2,1H3.
What are the key properties of 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile?
4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile has a molecular weight of 318.78 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-(4-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-3-fluorobenzonitrile is sourced from PubChem (CID 110028663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).