methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

C9H7ClF3NO2 — CID 15514404

IUPACmethyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NO2/c1-16-8(15)14-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H,14,15)
InChIKeyXWQBHJDKCQIWFE-UHFFFAOYSA-N
MW253.61 g/mol
LogP3.54
Rot. Bonds1

About methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate

methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 15514404) has the molecular formula C9H7ClF3NO2 and a molecular weight of 253.61 g/mol. Its IUPAC name is methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID15514404
Molecular FormulaC9H7ClF3NO2
Molecular Weight253.61 g/mol
Exact Mass253.01
IUPAC Namemethyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NO2/c1-16-8(15)14-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H,14,15)
InChIKeyXWQBHJDKCQIWFE-UHFFFAOYSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.61
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 15514404) is methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is COC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is XWQBHJDKCQIWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO2/c1-16-8(15)14-5-2-3-7(10)6(4-5)9(11,12)13/h2-4H,1H3,(H,14,15).
What are the key properties of methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 253.61 g/mol, XLogP of 3.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 15514404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).