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

C12H12ClF3NO2- — CID 86609498

IUPACN-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-11(2,3)17(10(18)19)7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,18,19)/p-1
InChIKeyAVYZVHFDWBYVBZ-UHFFFAOYSA-M
MW294.68 g/mol
LogP3.31
Rot. Bonds1

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

N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 86609498) has the molecular formula C12H12ClF3NO2- and a molecular weight of 294.68 g/mol. Its IUPAC name is N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound NameN-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
PubChem CID86609498
Molecular FormulaC12H12ClF3NO2-
Molecular Weight294.68 g/mol
Exact Mass294.05
IUPAC NameN-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate
SMILESCC(C)(C)N(C(=O)[O-])c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H13ClF3NO2/c1-11(2,3)17(10(18)19)7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,18,19)/p-1
InChIKeyAVYZVHFDWBYVBZ-UHFFFAOYSA-M
XLogP3.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.68
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate (CID 86609498) is N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is CC(C)(C)N(C(=O)[O-])c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is AVYZVHFDWBYVBZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13ClF3NO2/c1-11(2,3)17(10(18)19)7-4-5-9(13)8(6-7)12(14,15)16/h4-6H,1-3H3,(H,18,19)/p-1.
What are the key properties of N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate?
N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 294.68 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 86609498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).