tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate

C12H14BrF2NO2 — CID 123337586

IUPACtert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C12H14BrF2NO2/c1-12(2,3)18-11(17)16-6-7-4-8(14)10(13)9(15)5-7/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyKCMUKNGGOXAEOE-UHFFFAOYSA-N
MW322.15 g/mol
LogP3.75
Rot. Bonds2

About tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate

tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate (PubChem CID 123337586) has the molecular formula C12H14BrF2NO2 and a molecular weight of 322.15 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate
PubChem CID123337586
Molecular FormulaC12H14BrF2NO2
Molecular Weight322.15 g/mol
Exact Mass321.02
IUPAC Nametert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc(F)c(Br)c(F)c1
InChIInChI=1S/C12H14BrF2NO2/c1-12(2,3)18-11(17)16-6-7-4-8(14)10(13)9(15)5-7/h4-5H,6H2,1-3H3,(H,16,17)
InChIKeyKCMUKNGGOXAEOE-UHFFFAOYSA-N
XLogP3.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]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

2-Bromo-N-(tert-butoxycarbonyl)benzylamine
CID 7018300
tert-butyl N-[(4-bromophenyl)methyl]carbamate
CID 12453839
tert-Butyl 3-bromobenzylcarbamate
CID 11033439
tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
CID 11983730
tert-butyl N-[2-(2-bromophenyl)ethyl]carbamate
CID 19433413
tert-Butyl 4-(bromomethyl)benzylcarbamate
CID 23447255
tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082
Methyl (3-bromobenzyl)carbamate
CID 12090302
[2-(4-Bromo-phenyl)ethyl]-carbamic acid tert-butyl ester
CID 14221818
tert-butyl N-{[3-(bromomethyl)phenyl]methyl}carbamate
CID 21874548
tert-butyl N-((5-bromo-2-fluorophenyl)methyl)carbamate
CID 22337036
(R)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 52987808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate (CID 123337586) is tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1cc(F)c(Br)c(F)c1.
What is the InChIKey of tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate?
The InChIKey is KCMUKNGGOXAEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2/c1-12(2,3)18-11(17)16-6-7-4-8(14)10(13)9(15)5-7/h4-5H,6H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate?
tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate has a molecular weight of 322.15 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-bromo-3,5-difluorophenyl)methyl]carbamate is sourced from PubChem (CID 123337586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).