1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate

C12H17BrFNO2 — CID 174499911

IUPAC1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.Cc1cc(F)ccc1Br
InChIInChI=1S/C7H6BrF.C5H11NO2/c1-5-4-6(9)2-3-7(5)8;1-5(2,3)8-4(6)7/h2-4H,1H3;1-3H3,(H2,6,7)
InChIKeyXIKIPEVZIZYOSW-UHFFFAOYSA-N
MW306.18 g/mol
LogP3.78
Rot. Bonds

About 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate

1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate (PubChem CID 174499911) has the molecular formula C12H17BrFNO2 and a molecular weight of 306.18 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate
PubChem CID174499911
Molecular FormulaC12H17BrFNO2
Molecular Weight306.18 g/mol
Exact Mass305.04
IUPAC Name1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate
SMILESCC(C)(C)OC(N)=O.Cc1cc(F)ccc1Br
InChIInChI=1S/C7H6BrF.C5H11NO2/c1-5-4-6(9)2-3-7(5)8;1-5(2,3)8-4(6)7/h2-4H,1H3;1-3H3,(H2,6,7)
InChIKeyXIKIPEVZIZYOSW-UHFFFAOYSA-N
XLogP3.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.18
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 2-(2-bromo-5-fluorophenyl)acetate
CID 176515254
[4-(4-bromo-3-methylphenyl)-2,4-dimethylpentan-2-yl] carbamate
CID 150894997
1-bromo-4-fluoro-2-methylbenzene;difluoromethane
CID 160708102
(2-bromo-5-fluorophenyl)methyl carbamate
CID 150503608
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
CID 116659251
2-(4-bromo-3-methylphenyl)-2,2-difluoroacetamide
CID 130135911
tert-butyl N-[(4-fluoro-2-methylphenyl)methyl]carbamate
CID 59483479
3-bromo-4-(4-fluoro-2-methylphenyl)benzamide
CID 165449462
tert-butyl carbamate;molecular nitrogen
CID 176888665
tert-butyl 2-[1-(2-bromo-4-fluorophenyl)ethylamino]acetate
CID 103917117
(2S)-N-(4-bromo-3-methylphenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 58619254

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate?
The IUPAC name of 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate (CID 174499911) is 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate.
What is the SMILES notation for 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate?
The canonical SMILES for 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate is CC(C)(C)OC(N)=O.Cc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate?
The InChIKey is XIKIPEVZIZYOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF.C5H11NO2/c1-5-4-6(9)2-3-7(5)8;1-5(2,3)8-4(6)7/h2-4H,1H3;1-3H3,(H2,6,7).
What are the key properties of 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate?
1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate has a molecular weight of 306.18 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate is sourced from PubChem (CID 174499911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).