tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate

C14H16BrClF3NO2 — CID 155920732

IUPACtert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)c(Cl)c1)CC(F)(F)F
InChIInChI=1S/C14H16BrClF3NO2/c1-13(2,3)22-12(21)20(8-14(17,18)19)7-9-4-5-10(15)11(16)6-9/h4-6H,7-8H2,1-3H3
InChIKeyZUXVYELQKAQBAR-UHFFFAOYSA-N
MW402.64 g/mol
LogP5.40
Rot. Bonds3

About tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate

tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate (PubChem CID 155920732) has the molecular formula C14H16BrClF3NO2 and a molecular weight of 402.64 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate
PubChem CID155920732
Molecular FormulaC14H16BrClF3NO2
Molecular Weight402.64 g/mol
Exact Mass401.00
IUPAC Nametert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)c(Cl)c1)CC(F)(F)F
InChIInChI=1S/C14H16BrClF3NO2/c1-13(2,3)22-12(21)20(8-14(17,18)19)7-9-4-5-10(15)11(16)6-9/h4-6H,7-8H2,1-3H3
InChIKeyZUXVYELQKAQBAR-UHFFFAOYSA-N
XLogP5.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.64
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate with MolForge

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

Launch Full Analysis

Related Compounds

Tert-butyl (4-bromo-3-chlorobenzyl)carbamate
CID 57656516
(4-Bromo-benzyl)-(3-fluoro-propyl)-carbamic acid tert-butyl ester
CID 58721921
tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate
CID 70649642
tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-methylcarbamate
CID 126501647
tert-butyl N-[1-(4-bromo-3-chloro-5-fluorophenyl)ethyl]carbamate
CID 129136907
tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-propylcarbamate
CID 142384172
1,1-Dimethylethyl N-[1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate
CID 164571664
tert-butyl N-[(3-chloro-2-fluorophenyl)methyl]-N-ethylcarbamate
CID 173705173
Tert-butyl 4-(4-bromo-5-chloro-2-fluorophenyl)-3,3-difluoropiperidine-1-carboxylate
CID 176186209
tert-butyl 4-(4-bromo-5-chloro-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176186518
tert-butyl N-[(3-chloro-2-fluorophenyl)methyl]-N-propylcarbamate
CID 177252463
tert-butyl N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcarbamate
CID 178110092

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate (CID 155920732) is tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(Br)c(Cl)c1)CC(F)(F)F.
What is the InChIKey of tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate?
The InChIKey is ZUXVYELQKAQBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrClF3NO2/c1-13(2,3)22-12(21)20(8-14(17,18)19)7-9-4-5-10(15)11(16)6-9/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate?
tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate has a molecular weight of 402.64 g/mol, XLogP of 5.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-3-chlorophenyl)methyl]-N-(2,2,2-trifluoroethyl)carbamate is sourced from PubChem (CID 155920732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).