2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile

C16H11ClF2N2 — CID 167360209

IUPAC2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile
SMILESN#CC(/N=C/c1ccccc1)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClF2N2/c17-14-8-6-13(7-9-14)16(18,19)15(10-20)21-11-12-4-2-1-3-5-12/h1-9,11,15H/b21-11+
InChIKeyOCJSBVCQPFCMMB-SRZZPIQSSA-N
MW304.73 g/mol
LogP4.44
Rot. Bonds4

About 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile

2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile (PubChem CID 167360209) has the molecular formula C16H11ClF2N2 and a molecular weight of 304.73 g/mol. Its IUPAC name is 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile.

Molecular Properties

Compound Name2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile
PubChem CID167360209
Molecular FormulaC16H11ClF2N2
Molecular Weight304.73 g/mol
Exact Mass304.06
IUPAC Name2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile
SMILESN#CC(/N=C/c1ccccc1)C(F)(F)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClF2N2/c17-14-8-6-13(7-9-14)16(18,19)15(10-20)21-11-12-4-2-1-3-5-12/h1-9,11,15H/b21-11+
InChIKeyOCJSBVCQPFCMMB-SRZZPIQSSA-N
XLogP4.44
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile
CID 23237848
(E)-1-(4-chlorophenyl)-N-[[(E)-(4-chlorophenyl)methylideneamino]-phenylmethyl]methanimine
CID 24721019
2-(4-chlorophenyl)-2,2-difluoroacetonitrile
CID 23568092
(2R)-2-[(4-chlorophenyl)methylideneamino]-2-phenylethanol
CID 11253959
1-(4-chlorophenyl)-N-propan-2-ylmethanimine
CID 11622447
(2S)-N-[(Z)-(4-chlorophenyl)methylideneamino]-2-cyano-2-phenylacetamide
CID 126210762
N-[(2R,3R)-3-(benzylideneamino)butan-2-yl]-1-phenylmethanimine
CID 929328
1-chloro-4-[diisocyanato(phenyl)methyl]benzene
CID 141414118
(Z)-1-(4-chlorophenyl)-N-phenoxymethanimine
CID 5368892
3-(4-chlorophenyl)-2,4-diphenylpentanedinitrile
CID 11428266
1-chloro-4-tritylbenzene
CID 14737307
4-chloro-N-[[4-(trifluoromethyl)phenyl]methylideneamino]aniline
CID 5115489

Frequently Asked Questions

What is the IUPAC name of 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile?
The IUPAC name of 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile (CID 167360209) is 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile.
What is the SMILES notation for 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile?
The canonical SMILES for 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile is N#CC(/N=C/c1ccccc1)C(F)(F)c1ccc(Cl)cc1.
What is the InChIKey of 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile?
The InChIKey is OCJSBVCQPFCMMB-SRZZPIQSSA-N. The full InChI is InChI=1S/C16H11ClF2N2/c17-14-8-6-13(7-9-14)16(18,19)15(10-20)21-11-12-4-2-1-3-5-12/h1-9,11,15H/b21-11+.
What are the key properties of 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile?
2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile has a molecular weight of 304.73 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylideneamino)-3-(4-chlorophenyl)-3,3-difluoropropanenitrile is sourced from PubChem (CID 167360209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).