tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate

C17H22BrClFNO2 — CID 167530141

IUPACtert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)c(Cl)c1F)C1CCCC1
InChIInChI=1S/C17H22BrClFNO2/c1-17(2,3)23-16(22)21(12-6-4-5-7-12)10-11-8-9-13(18)14(19)15(11)20/h8-9,12H,4-7,10H2,1-3H3
InChIKeyAGFZPJORNXFWSA-UHFFFAOYSA-N
MW406.72 g/mol
LogP5.92
Rot. Bonds3

About tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate

tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate (PubChem CID 167530141) has the molecular formula C17H22BrClFNO2 and a molecular weight of 406.72 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
PubChem CID167530141
Molecular FormulaC17H22BrClFNO2
Molecular Weight406.72 g/mol
Exact Mass405.05
IUPAC Nametert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(Br)c(Cl)c1F)C1CCCC1
InChIInChI=1S/C17H22BrClFNO2/c1-17(2,3)23-16(22)21(12-6-4-5-7-12)10-11-8-9-13(18)14(19)15(11)20/h8-9,12H,4-7,10H2,1-3H3
InChIKeyAGFZPJORNXFWSA-UHFFFAOYSA-N
XLogP5.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.72
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
CID 165413618
tert-butyl N-(1-acetylpiperidin-4-yl)-N-[(2-chloro-3-fluoro-4-pyridinyl)methyl]carbamate
CID 171815520
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
CID 164572023
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate
CID 138986267
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
tert-butyl N-cyclobutyl-N-[(4-fluorothiophen-2-yl)methyl]carbamate
CID 146570715
tert-butyl N-cyclobutyl-N-[(4-ethynyl-3-fluorophenyl)methyl]carbamate
CID 154814899

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate (CID 167530141) is tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate is CC(C)(C)OC(=O)N(Cc1ccc(Br)c(Cl)c1F)C1CCCC1.
What is the InChIKey of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate?
The InChIKey is AGFZPJORNXFWSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClFNO2/c1-17(2,3)23-16(22)21(12-6-4-5-7-12)10-11-8-9-13(18)14(19)15(11)20/h8-9,12H,4-7,10H2,1-3H3.
What are the key properties of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate?
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate has a molecular weight of 406.72 g/mol, XLogP of 5.92, 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-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate is sourced from PubChem (CID 167530141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).