2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile

C12H7ClF3N3 — CID 67703161

IUPAC2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile
SMILESN#CCC(C#N)=CNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF3N3/c13-10-5-9(12(14,15)16)1-2-11(10)19-7-8(6-18)3-4-17/h1-2,5,7,19H,3H2
InChIKeyOSVKMGQXTFSRFM-UHFFFAOYSA-N
MW285.66 g/mol
LogP4.09
Rot. Bonds3

About 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile

2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile (PubChem CID 67703161) has the molecular formula C12H7ClF3N3 and a molecular weight of 285.66 g/mol. Its IUPAC name is 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile.

Molecular Properties

Compound Name2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile
PubChem CID67703161
Molecular FormulaC12H7ClF3N3
Molecular Weight285.66 g/mol
Exact Mass285.03
IUPAC Name2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile
SMILESN#CCC(C#N)=CNc1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H7ClF3N3/c13-10-5-9(12(14,15)16)1-2-11(10)19-7-8(6-18)3-4-17/h1-2,5,7,19H,3H2
InChIKeyOSVKMGQXTFSRFM-UHFFFAOYSA-N
XLogP4.09
TPSA59.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.66
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-ethenyl-4-(trifluoromethyl)aniline
CID 172629453
N-[2-chloro-4-(trifluoromethyl)phenyl]hydroxylamine
CID 54381375
2-[2-chloro-5-(trifluoromethyl)anilino]ethene-1,1,2-tricarbonitrile
CID 168600544
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[(2-cyanoacetyl)amino]urea
CID 4689522
N-[2-chloro-4-(trifluoromethyl)phenyl]-2-iodoacetamide
CID 166140537
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18929427
4-chloro-N-[2-chloro-4-(trifluoromethyl)phenyl]butanamide
CID 60723512
2,4,5-trichloro-6-[2-chloro-4-(trifluoromethyl)anilino]benzene-1,3-dicarbonitrile
CID 89304215
2-cyano-N-[2-iodo-4-(trifluoromethyl)phenyl]acetamide
CID 168524104
2-amino-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
CID 43707397
2-tert-butylsulfonyl-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 4993542
[4-[[2-chloro-4-(trifluoromethyl)anilino]methyl]phenyl]methanol
CID 115969616

Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile?
The IUPAC name of 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile (CID 67703161) is 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile.
What is the SMILES notation for 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile?
The canonical SMILES for 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile is N#CCC(C#N)=CNc1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile?
The InChIKey is OSVKMGQXTFSRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N3/c13-10-5-9(12(14,15)16)1-2-11(10)19-7-8(6-18)3-4-17/h1-2,5,7,19H,3H2.
What are the key properties of 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile?
2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile has a molecular weight of 285.66 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-(trifluoromethyl)anilino]methylidene]butanedinitrile is sourced from PubChem (CID 67703161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).