methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

C13H15ClF3NO2 — CID 135076508

IUPACmethyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)N(c1cc(C(F)(F)F)ccc1Cl)C(C)(C)C
InChIInChI=1S/C13H15ClF3NO2/c1-12(2,3)18(11(19)20-4)10-7-8(13(15,16)17)5-6-9(10)14/h5-7H,1-4H3
InChIKeyDQSJWFMYOJTVKD-UHFFFAOYSA-N
MW309.72 g/mol
LogP4.73
Rot. Bonds1

About methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate

methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate (PubChem CID 135076508) has the molecular formula C13H15ClF3NO2 and a molecular weight of 309.72 g/mol. Its IUPAC name is methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
PubChem CID135076508
Molecular FormulaC13H15ClF3NO2
Molecular Weight309.72 g/mol
Exact Mass309.07
IUPAC Namemethyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate
SMILESCOC(=O)N(c1cc(C(F)(F)F)ccc1Cl)C(C)(C)C
InChIInChI=1S/C13H15ClF3NO2/c1-12(2,3)18(11(19)20-4)10-7-8(13(15,16)17)5-6-9(10)14/h5-7H,1-4H3
InChIKeyDQSJWFMYOJTVKD-UHFFFAOYSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.72
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl N-tert-butyl-N-[2-chloro-5-(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-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate (CID 135076508) is methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is COC(=O)N(c1cc(C(F)(F)F)ccc1Cl)C(C)(C)C.
What is the InChIKey of methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
The InChIKey is DQSJWFMYOJTVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3NO2/c1-12(2,3)18(11(19)20-4)10-7-8(13(15,16)17)5-6-9(10)14/h5-7H,1-4H3.
What are the key properties of methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate?
methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate has a molecular weight of 309.72 g/mol, XLogP of 4.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-tert-butyl-N-[2-chloro-5-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 135076508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).