4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile

C15H11ClF2N2 — CID 78988350

IUPAC4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
SMILESCC(Nc1c(F)cc(C#N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C15H11ClF2N2/c1-9(11-3-2-4-12(16)7-11)20-15-13(17)5-10(8-19)6-14(15)18/h2-7,9,20H,1H3
InChIKeyYBERVXXHGBEWKL-UHFFFAOYSA-N
MW292.72 g/mol
LogP4.66
Rot. Bonds3

About 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile

4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile (PubChem CID 78988350) has the molecular formula C15H11ClF2N2 and a molecular weight of 292.72 g/mol. Its IUPAC name is 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
PubChem CID78988350
Molecular FormulaC15H11ClF2N2
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile
SMILESCC(Nc1c(F)cc(C#N)cc1F)c1cccc(Cl)c1
InChIInChI=1S/C15H11ClF2N2/c1-9(11-3-2-4-12(16)7-11)20-15-13(17)5-10(8-19)6-14(15)18/h2-7,9,20H,1H3
InChIKeyYBERVXXHGBEWKL-UHFFFAOYSA-N
XLogP4.66
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-chlorophenyl)ethyl]-2,6-difluoro-3-methylaniline
CID 82819096
2-bromo-N-[1-(3-chlorophenyl)ethyl]-4,6-difluoroaniline
CID 43347591
4-[1-(4-ethylphenyl)ethylamino]-3,5-difluorobenzonitrile
CID 78988390
4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile
CID 78988488
3-[1-(2-bromo-4,6-difluoroanilino)ethyl]benzonitrile
CID 43775061
3,5-difluoro-4-[[(1S)-1-(4-methylsulfonylphenyl)ethyl]amino]benzonitrile
CID 94814048
3-[1-(2-bromo-6-fluoroanilino)ethyl]benzonitrile
CID 107598019
1-(3-chlorophenyl)-N-[1-(3-chlorophenyl)ethyl]ethanamine
CID 43099530
[(1R)-1-(3-chlorophenyl)ethyl]cyanamide
CID 81372417
3-[1-(3-chloro-4-fluorophenyl)ethylamino]benzonitrile
CID 43200188
N-[1-(3-chlorophenyl)ethyl]-3,5-difluoroaniline
CID 43094786
3-[1-(3-chloro-4-fluorophenyl)ethylamino]-5-fluoro-4-methylbenzonitrile
CID 43728261

Frequently Asked Questions

What is the IUPAC name of 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile?
The IUPAC name of 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile (CID 78988350) is 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile.
What is the SMILES notation for 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile?
The canonical SMILES for 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile is CC(Nc1c(F)cc(C#N)cc1F)c1cccc(Cl)c1.
What is the InChIKey of 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile?
The InChIKey is YBERVXXHGBEWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N2/c1-9(11-3-2-4-12(16)7-11)20-15-13(17)5-10(8-19)6-14(15)18/h2-7,9,20H,1H3.
What are the key properties of 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile?
4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile has a molecular weight of 292.72 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3-chlorophenyl)ethylamino]-3,5-difluorobenzonitrile is sourced from PubChem (CID 78988350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).