tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate

C14H19BrFNO3 — CID 123185386

IUPACtert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate
SMILESCOc1c(C(C)NC(=O)OC(C)(C)C)ccc(Br)c1F
InChIInChI=1S/C14H19BrFNO3/c1-8(17-13(18)20-14(2,3)4)9-6-7-10(15)11(16)12(9)19-5/h6-8H,1-5H3,(H,17,18)
InChIKeyMOBIFQTTZPNXJT-UHFFFAOYSA-N
MW348.21 g/mol
LogP4.18
Rot. Bonds3

About tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate

tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate (PubChem CID 123185386) has the molecular formula C14H19BrFNO3 and a molecular weight of 348.21 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate
PubChem CID123185386
Molecular FormulaC14H19BrFNO3
Molecular Weight348.21 g/mol
Exact Mass347.05
IUPAC Nametert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate
SMILESCOc1c(C(C)NC(=O)OC(C)(C)C)ccc(Br)c1F
InChIInChI=1S/C14H19BrFNO3/c1-8(17-13(18)20-14(2,3)4)9-6-7-10(15)11(16)12(9)19-5/h6-8H,1-5H3,(H,17,18)
InChIKeyMOBIFQTTZPNXJT-UHFFFAOYSA-N
XLogP4.18
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-Bromo-2-methoxy-alpha-methylbenzenemethanamine
CID 18699242
tert-butyl N-[(4-bromo-2-hydroxyphenyl)methyl]carbamate
CID 130293595
tert-butyl N-(2-amino-1-(2-methoxyphenyl)ethyl)carbamate
CID 24688809
tert-butyl N-[(1S)-1-(4-bromo-2-hydroxyphenyl)ethyl]carbamate
CID 165996550
ethyl N-(6-bromo-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamate
CID 11163246
Tert-butyl (5-bromo-2-methoxybenzyl)carbamate
CID 22926030
Tert-butyl (4-bromo-2-methoxybenzyl)carbamate
CID 121272741
(2,3,4,5,6-pentafluorophenyl) N-[(4-bromophenyl)methyl]carbamate
CID 11463592
N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 57658084
Tert-butyl 4-bromo-2-(trifluoromethoxy)benzylcarbamate
CID 68754854
[cis-4-(4-Bromo-2-trifluoromethoxy-benzylamino)-cyclohexyl]-carbamic acid tert-butyl ester
CID 68977431
N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]-4-methylcyclohexan-1-amine
CID 71213472

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate (CID 123185386) is tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate is COc1c(C(C)NC(=O)OC(C)(C)C)ccc(Br)c1F.
What is the InChIKey of tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate?
The InChIKey is MOBIFQTTZPNXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO3/c1-8(17-13(18)20-14(2,3)4)9-6-7-10(15)11(16)12(9)19-5/h6-8H,1-5H3,(H,17,18).
What are the key properties of tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate?
tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate has a molecular weight of 348.21 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromo-3-fluoro-2-methoxyphenyl)ethyl]carbamate is sourced from PubChem (CID 123185386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).