4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile

C16H11F5N2 — CID 56583939

IUPAC4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(F)cc1F
InChIInChI=1S/C16H11F5N2/c1-9(13-5-3-11(17)6-15(13)18)23-12-4-2-10(8-22)14(7-12)16(19,20)21/h2-7,9,23H,1H3
InChIKeyQYYIEAWUOQVZIO-UHFFFAOYSA-N
MW326.27 g/mol
LogP5.03
Rot. Bonds3

About 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile

4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile (PubChem CID 56583939) has the molecular formula C16H11F5N2 and a molecular weight of 326.27 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile
PubChem CID56583939
Molecular FormulaC16H11F5N2
Molecular Weight326.27 g/mol
Exact Mass326.08
IUPAC Name4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile
SMILESCC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(F)cc1F
InChIInChI=1S/C16H11F5N2/c1-9(13-5-3-11(17)6-15(13)18)23-12-4-2-10(8-22)14(7-12)16(19,20)21/h2-7,9,23H,1H3
InChIKeyQYYIEAWUOQVZIO-UHFFFAOYSA-N
XLogP5.03
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.27
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-chloro-5-[1-(2,4-difluorophenyl)ethylamino]benzonitrile
CID 43686866
N-[1-(2,4-difluorophenyl)ethyl]-4-fluoroaniline
CID 43194675
4-[[(2S)-butan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 69236124
4-(1-thiophen-3-ylethylamino)-2-(trifluoromethyl)benzonitrile
CID 62844579
5-[1-(2-chloro-4-fluorophenyl)ethylamino]-2-fluorobenzonitrile
CID 62318208
4-[1-(1-methylpyrazol-4-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 65484543
4-[1-(4-methyl-1,2,4-triazol-3-yl)ethylamino]-2-(trifluoromethyl)benzonitrile
CID 62117730
4-[[(2S)-1-hydroxypentan-2-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 11161594
4-[(4-hydroxy-3-methylsulfanylbutan-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 103820032
2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]pyridine-3-carbonitrile
CID 32572910
5-[1-(2,4-difluorophenyl)ethylamino]-2-methylphenol
CID 107700745
4-(2-chloro-5-fluoroanilino)-2-(trifluoromethyl)benzonitrile
CID 107528654

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile (CID 56583939) is 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile is CC(Nc1ccc(C#N)c(C(F)(F)F)c1)c1ccc(F)cc1F.
What is the InChIKey of 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is QYYIEAWUOQVZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F5N2/c1-9(13-5-3-11(17)6-15(13)18)23-12-4-2-10(8-22)14(7-12)16(19,20)21/h2-7,9,23H,1H3.
What are the key properties of 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile?
4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 326.27 g/mol, XLogP of 5.03, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluorophenyl)ethylamino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 56583939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).