2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile

C17H10ClFN2 — CID 155530460

IUPAC2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H10ClFN2/c18-16-9-14(4-5-17(16)19)7-12-2-1-3-13(6-12)8-15(10-20)11-21/h1-6,8-9H,7H2
InChIKeyWBWKJMWLIXIHTO-UHFFFAOYSA-N
MW296.73 g/mol
LogP4.50
Rot. Bonds3

About 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile

2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile (PubChem CID 155530460) has the molecular formula C17H10ClFN2 and a molecular weight of 296.73 g/mol. Its IUPAC name is 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile
PubChem CID155530460
Molecular FormulaC17H10ClFN2
Molecular Weight296.73 g/mol
Exact Mass296.05
IUPAC Name2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile
SMILESN#CC(C#N)=Cc1cccc(Cc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C17H10ClFN2/c18-16-9-14(4-5-17(16)19)7-12-2-1-3-13(6-12)8-15(10-20)11-21/h1-6,8-9H,7H2
InChIKeyWBWKJMWLIXIHTO-UHFFFAOYSA-N
XLogP4.50
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.73
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(3,4-difluorophenyl)methylidene]propanedinitrile
CID 786126
2-[[3-[(2-chloro-6-fluorophenyl)methoxy]phenyl]methylidene]propanedinitrile
CID 50871381
2-[[3-(3,4-dichlorophenyl)sulfanylphenyl]methylidene]propanedinitrile
CID 155564552
4-[(3-chloro-4-fluorophenyl)methyl]benzoic acid
CID 116927199
3-[[(3-chloro-4-fluorophenyl)methylamino]methyl]phenol
CID 55087063
2-chloro-1-fluoro-4-(fluoromethyl)benzene
CID 84651474
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 2-(4-fluorophenyl)acetate
CID 39115441
2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]propanedinitrile
CID 3963824
2-[[3,5-bis(2,2-dicyanoethenyl)phenyl]methylidene]propanedinitrile
CID 100969781
2-chloro-6-[(3-chloro-4-fluorophenyl)methylamino]benzonitrile
CID 62539428
1-(3-bromophenyl)-3-(3-chloro-4-fluorophenyl)propan-2-one
CID 103039318
(E)-N-(3-chloro-4-fluorophenyl)-2-cyano-3-phenylprop-2-enamide
CID 35728453

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile?
The IUPAC name of 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile (CID 155530460) is 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile is N#CC(C#N)=Cc1cccc(Cc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile?
The InChIKey is WBWKJMWLIXIHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClFN2/c18-16-9-14(4-5-17(16)19)7-12-2-1-3-13(6-12)8-15(10-20)11-21/h1-6,8-9H,7H2.
What are the key properties of 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile?
2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile has a molecular weight of 296.73 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(3-chloro-4-fluorophenyl)methyl]phenyl]methylidene]propanedinitrile is sourced from PubChem (CID 155530460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).