N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline

C15H9ClF4N2O — CID 12876635

IUPACN-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline
SMILESCN(c1ccc(F)c(Cl)c1)c1ccc(N=C=O)cc1C(F)(F)F
InChIInChI=1S/C15H9ClF4N2O/c1-22(10-3-4-13(17)12(16)7-10)14-5-2-9(21-8-23)6-11(14)15(18,19)20/h2-7H,1H3
InChIKeySNVAHSGLQPJRHP-UHFFFAOYSA-N
MW344.70 g/mol
LogP5.23
Rot. Bonds3

About N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline

N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline (PubChem CID 12876635) has the molecular formula C15H9ClF4N2O and a molecular weight of 344.70 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline
PubChem CID12876635
Molecular FormulaC15H9ClF4N2O
Molecular Weight344.70 g/mol
Exact Mass344.03
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline
SMILESCN(c1ccc(F)c(Cl)c1)c1ccc(N=C=O)cc1C(F)(F)F
InChIInChI=1S/C15H9ClF4N2O/c1-22(10-3-4-13(17)12(16)7-10)14-5-2-9(21-8-23)6-11(14)15(18,19)20/h2-7H,1H3
InChIKeySNVAHSGLQPJRHP-UHFFFAOYSA-N
XLogP5.23
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.70
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline (CID 12876635) is N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline is CN(c1ccc(F)c(Cl)c1)c1ccc(N=C=O)cc1C(F)(F)F.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline?
The InChIKey is SNVAHSGLQPJRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF4N2O/c1-22(10-3-4-13(17)12(16)7-10)14-5-2-9(21-8-23)6-11(14)15(18,19)20/h2-7H,1H3.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline?
N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline has a molecular weight of 344.70 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-isocyanato-N-methyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 12876635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).