4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene

C14H7ClF3N — CID 20824741

IUPAC4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C14H7ClF3N/c1-19-13-7-4-10(8-12(13)14(16,17)18)9-2-5-11(15)6-3-9/h2-8H
InChIKeyLRSZSHGFUZBIKC-UHFFFAOYSA-N
MW281.66 g/mol
LogP5.58
Rot. Bonds1

About 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene

4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene (PubChem CID 20824741) has the molecular formula C14H7ClF3N and a molecular weight of 281.66 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene
PubChem CID20824741
Molecular FormulaC14H7ClF3N
Molecular Weight281.66 g/mol
Exact Mass281.02
IUPAC Name4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene
SMILES[C-]#[N+]c1ccc(-c2ccc(Cl)cc2)cc1C(F)(F)F
InChIInChI=1S/C14H7ClF3N/c1-19-13-7-4-10(8-12(13)14(16,17)18)9-2-5-11(15)6-3-9/h2-8H
InChIKeyLRSZSHGFUZBIKC-UHFFFAOYSA-N
XLogP5.58
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.66
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)benzene
CID 20824744
2-fluoro-4-[4-isocyano-3-(trifluoromethyl)phenyl]benzonitrile
CID 20824715
N-(4-chlorophenyl)-5-fluoro-2-[4-isocyano-3-(trifluoromethyl)phenyl]benzamide
CID 20824791
4-bromo-1-isocyano-2-(trifluoromethyl)benzene
CID 66524052
1-(chloromethyl)-4-(4-chlorophenyl)-2-(trifluoromethyl)benzene
CID 22326912
4-(3-chlorophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 45156540
1,3-dichloro-5-[3-fluoro-4-(trifluoromethyl)phenyl]benzene
CID 134623705
4-(4-bromophenyl)-1-fluoro-2-(trifluoromethyl)benzene
CID 125457222
4-[4-isocyano-3-(trifluoromethyl)phenyl]-3-nitrobenzonitrile
CID 20824755
1-methyl-4-[4-[4-methyl-3-(trifluoromethyl)phenyl]phenyl]-2-(trifluoromethyl)benzene
CID 87917003
ethane;1-fluoro-4-(4-propan-2-ylphenyl)-2-(trifluoromethyl)benzene
CID 169205433
2-chloro-4-[4-fluoro-3-(trifluoromethyl)phenyl]phenol
CID 53221517

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene (CID 20824741) is 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene is [C-]#[N+]c1ccc(-c2ccc(Cl)cc2)cc1C(F)(F)F.
What is the InChIKey of 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene?
The InChIKey is LRSZSHGFUZBIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3N/c1-19-13-7-4-10(8-12(13)14(16,17)18)9-2-5-11(15)6-3-9/h2-8H.
What are the key properties of 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene?
4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene has a molecular weight of 281.66 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1-isocyano-2-(trifluoromethyl)benzene is sourced from PubChem (CID 20824741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).