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

C13H16BrClFNO2 — CID 167530132

IUPACtert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(Br)c(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrClFNO2/c1-13(2,3)19-12(18)17(4)7-8-5-6-9(14)10(15)11(8)16/h5-6H,7H2,1-4H3
InChIKeyCXPYIGJCNOZWAF-UHFFFAOYSA-N
MW352.63 g/mol
LogP4.61
Rot. Bonds2

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

tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate (PubChem CID 167530132) has the molecular formula C13H16BrClFNO2 and a molecular weight of 352.63 g/mol. Its IUPAC name is tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate
PubChem CID167530132
Molecular FormulaC13H16BrClFNO2
Molecular Weight352.63 g/mol
Exact Mass351.00
IUPAC Nametert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate
SMILESCN(Cc1ccc(Br)c(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C13H16BrClFNO2/c1-13(2,3)19-12(18)17(4)7-8-5-6-9(14)10(15)11(8)16/h5-6H,7H2,1-4H3
InChIKeyCXPYIGJCNOZWAF-UHFFFAOYSA-N
XLogP4.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.63
LogP ≤ 54.61
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-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082
tert-butyl N-[2-amino-2-(4-bromo-3-chlorophenyl)ethyl]carbamate
CID 165663426
Tert-butyl (4-bromo-3-chlorobenzyl)carbamate
CID 57656516
(4-Bromo-2,6-difluoro-benzyl)-(3-methyl-butyl)-carbamic acid tert-butyl ester
CID 57937826
(4-Bromo-3-fluoro-benzyl)-(3-methyl-butyl)carbamic acid tert-butyl ester
CID 57937833
(4-Bromo-benzyl)-(3-fluoro-propyl)-carbamic acid tert-butyl ester
CID 58721921
tert-butyl N-[(5-bromo-3-chloro-2-fluorophenyl)methyl]carbamate
CID 68283623
tert-butyl N-[(4-bromo-2-fluorophenyl)methyl]-N-methylcarbamate
CID 70649642
tert-Butyl (4-bromo-2-chloro-5-fluorobenzyl)carbamate
CID 118139126
tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-chlorocarbamate
CID 118139127
tert-butyl N-[(3-bromo-2-fluorophenyl)methyl]-N-methylcarbamate
CID 124144140
tert-butyl N-[(4-bromo-3-fluorophenyl)methyl]-N-methylcarbamate
CID 126501647

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate (CID 167530132) is tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate is CN(Cc1ccc(Br)c(Cl)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate?
The InChIKey is CXPYIGJCNOZWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrClFNO2/c1-13(2,3)19-12(18)17(4)7-8-5-6-9(14)10(15)11(8)16/h5-6H,7H2,1-4H3.
What are the key properties of tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate?
tert-butyl N-[(4-bromo-3-chloro-2-fluorophenyl)methyl]-N-methylcarbamate has a molecular weight of 352.63 g/mol, XLogP of 4.61, 2 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-methylcarbamate is sourced from PubChem (CID 167530132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).