1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene

C15H9ClF3NO — CID 150438543

IUPAC1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene
SMILESO=C=NC(c1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3NO/c16-13-7-6-11(8-12(13)15(17,18)19)14(20-9-21)10-4-2-1-3-5-10/h1-8,14H
InChIKeyHLGZZCACKZRXBN-UHFFFAOYSA-N
MW311.69 g/mol
LogP4.78
Rot. Bonds3

About 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene

1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene (PubChem CID 150438543) has the molecular formula C15H9ClF3NO and a molecular weight of 311.69 g/mol. Its IUPAC name is 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene
PubChem CID150438543
Molecular FormulaC15H9ClF3NO
Molecular Weight311.69 g/mol
Exact Mass311.03
IUPAC Name1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene
SMILESO=C=NC(c1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C15H9ClF3NO/c16-13-7-6-11(8-12(13)15(17,18)19)14(20-9-21)10-4-2-1-3-5-10/h1-8,14H
InChIKeyHLGZZCACKZRXBN-UHFFFAOYSA-N
XLogP4.78
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene (CID 150438543) is 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene is O=C=NC(c1ccccc1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene?
The InChIKey is HLGZZCACKZRXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO/c16-13-7-6-11(8-12(13)15(17,18)19)14(20-9-21)10-4-2-1-3-5-10/h1-8,14H.
What are the key properties of 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene?
1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene has a molecular weight of 311.69 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[isocyanato(phenyl)methyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 150438543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).