tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate

C15H18BrF2NO2 — CID 164572023

IUPACtert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)c(Br)cc1F)C1CC1
InChIInChI=1S/C15H18BrF2NO2/c1-15(2,3)21-14(20)19(10-4-5-10)8-9-6-13(18)11(16)7-12(9)17/h6-7,10H,4-5,8H2,1-3H3
InChIKeyMKXRPZGEWGAHCJ-UHFFFAOYSA-N
MW362.21 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate

tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate (PubChem CID 164572023) has the molecular formula C15H18BrF2NO2 and a molecular weight of 362.21 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
PubChem CID164572023
Molecular FormulaC15H18BrF2NO2
Molecular Weight362.21 g/mol
Exact Mass361.05
IUPAC Nametert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(F)c(Br)cc1F)C1CC1
InChIInChI=1S/C15H18BrF2NO2/c1-15(2,3)21-14(20)19(10-4-5-10)8-9-6-13(18)11(16)7-12(9)17/h6-7,10H,4-5,8H2,1-3H3
InChIKeyMKXRPZGEWGAHCJ-UHFFFAOYSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.21
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-cyclopropyl-N-[(2,4-difluorophenyl)methyl]carbamate
CID 63789029
tert-butyl N-[[2-bromo-5-(trifluoromethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 162340809
tert-butyl N-[(5-bromo-2-methylphenyl)methyl]-N-cyclopropylcarbamate
CID 138985574
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-cyclohexylcarbamate
CID 165413618
tert-butyl N-[(2-bromo-4-fluorophenyl)methyl]-N-(oxetan-3-yl)carbamate
CID 138986267
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-cyclopentylcarbamate
CID 167530141
tert-butyl N-[(2-bromo-3-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 162786554
tert-butyl N-[(2-bromo-6-fluorophenyl)methyl]-N-(oxolan-3-yl)carbamate
CID 165413612
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
tert-butyl N-cyclopropyl-N-(2,2,2-trifluoroethyl)carbamate
CID 63789055
tert-butyl N-cyclobutyl-N-[(4-fluorothiophen-2-yl)methyl]carbamate
CID 146570715
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate (CID 164572023) is tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(Cc1cc(F)c(Br)cc1F)C1CC1.
What is the InChIKey of tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate?
The InChIKey is MKXRPZGEWGAHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrF2NO2/c1-15(2,3)21-14(20)19(10-4-5-10)8-9-6-13(18)11(16)7-12(9)17/h6-7,10H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate?
tert-butyl N-[(4-bromo-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate has a molecular weight of 362.21 g/mol, XLogP of 4.63, 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-2,5-difluorophenyl)methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 164572023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).