1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate

C13H17BrFNO2 — CID 142789343

IUPAC1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate
SMILESCC(OC(N)=O)c1ccc(F)c(C(C)(C)C)c1Br
InChIInChI=1S/C13H17BrFNO2/c1-7(18-12(16)17)8-5-6-9(15)10(11(8)14)13(2,3)4/h5-7H,1-4H3,(H2,16,17)
InChIKeyKLJZOUOCPPZBDB-UHFFFAOYSA-N
MW318.19 g/mol
LogP4.04
Rot. Bonds2

About 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate

1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate (PubChem CID 142789343) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate.

Molecular Properties

Compound Name1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate
PubChem CID142789343
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate
SMILESCC(OC(N)=O)c1ccc(F)c(C(C)(C)C)c1Br
InChIInChI=1S/C13H17BrFNO2/c1-7(18-12(16)17)8-5-6-9(15)10(11(8)14)13(2,3)4/h5-7H,1-4H3,(H2,16,17)
InChIKeyKLJZOUOCPPZBDB-UHFFFAOYSA-N
XLogP4.04
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(5-Bromo-2-fluorophenyl)propan-2-yl carbamate
CID 68327814
2-(3-Bromo-4-fluorophenyl)propan-2-yl carbamate
CID 68328147
[1-(3-Bromo-2-fluorophenyl)-2-fluoroethyl] carbamate
CID 117820159
[1-(2-Bromo-5-fluorophenyl)-2,2-dimethylpropyl] 2,2-dimethylpropanoate
CID 118279589
(4-bromo-3-fluoro-5-methylphenyl)methyl N-methylcarbamate
CID 134326947
tert-butyl N-[(1S)-1-(4-bromophenyl)-3-fluoropropoxy]carbonylcarbamate
CID 142806560
[(1S)-1-(4-bromophenyl)-3-fluoropropyl] carbamate
CID 142806697
[(4-Bromo-3-fluorophenyl)-phenylmethyl] carbamate
CID 149708137
(2-Bromo-5-fluorophenyl)methyl carbamate
CID 150503608
[(1S)-1-(4-bromo-3,5-difluorophenyl)ethyl] carbamate
CID 152109868
[(1R)-1-[4-bromo-2-(difluoromethyl)-3-fluorophenyl]ethyl] carbamate
CID 153295502
(5-bromo-1-tert-butyl-6-fluoro-3,4-dihydro-2H-naphthalen-1-yl) carbamate
CID 153409901

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate?
The IUPAC name of 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate (CID 142789343) is 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate.
What is the SMILES notation for 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate?
The canonical SMILES for 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate is CC(OC(N)=O)c1ccc(F)c(C(C)(C)C)c1Br.
What is the InChIKey of 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate?
The InChIKey is KLJZOUOCPPZBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-7(18-12(16)17)8-5-6-9(15)10(11(8)14)13(2,3)4/h5-7H,1-4H3,(H2,16,17).
What are the key properties of 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate?
1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate has a molecular weight of 318.19 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-tert-butyl-4-fluorophenyl)ethyl carbamate is sourced from PubChem (CID 142789343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).