tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate

C14H19BrFNO2 — CID 57445085

IUPACtert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate
SMILESCC(c1ccc(F)cc1Br)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrFNO2/c1-9(11-7-6-10(16)8-12(11)15)17(5)13(18)19-14(2,3)4/h6-9H,1-5H3
InChIKeyKHVYXBFMEJBYTM-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.52
Rot. Bonds2

About tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate

tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate (PubChem CID 57445085) has the molecular formula C14H19BrFNO2 and a molecular weight of 332.21 g/mol. Its IUPAC name is tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate
PubChem CID57445085
Molecular FormulaC14H19BrFNO2
Molecular Weight332.21 g/mol
Exact Mass331.06
IUPAC Nametert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate
SMILESCC(c1ccc(F)cc1Br)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C14H19BrFNO2/c1-9(11-7-6-10(16)8-12(11)15)17(5)13(18)19-14(2,3)4/h6-9H,1-5H3
InChIKeyKHVYXBFMEJBYTM-UHFFFAOYSA-N
XLogP4.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Bromo-N-(tert-butoxycarbonyl)benzylamine
CID 7018300
8-[(S)-1-(4-Bromo-phenyl)-ethyl]-6-oxa-8-aza-spiro[4.5]dec-2-en-7-one
CID 56596485
tert-Butyl 3-bromobenzylcarbamate
CID 11033439
tert-butyl N-(1-(4-bromophenyl)ethyl)carbamate
CID 11983730
tert-butyl N-[(4-bromophenyl)methyl]carbamate
CID 12453839
tert-butyl N-[2-(2-bromophenyl)ethyl]carbamate
CID 19433413
tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082
tert-butyl N-((5-bromo-2-fluorophenyl)methyl)carbamate
CID 22337036
(R)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 52987808
(S)-tert-Butyl (1-(4-bromophenyl)ethyl)carbamate
CID 56973617
tert-Butyl 2-bromobenzyl(methyl)carbamate
CID 63789726
tert-Butyl 5-bromo-1-methyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 121278953

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate (CID 57445085) is tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate is CC(c1ccc(F)cc1Br)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate?
The InChIKey is KHVYXBFMEJBYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2/c1-9(11-7-6-10(16)8-12(11)15)17(5)13(18)19-14(2,3)4/h6-9H,1-5H3.
What are the key properties of tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate?
tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate has a molecular weight of 332.21 g/mol, XLogP of 4.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(2-bromo-4-fluorophenyl)ethyl]-N-methylcarbamate is sourced from PubChem (CID 57445085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).