ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate

C12H13BrFNO3 — CID 164544890

IUPACethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate
SMILESCCOC(=O)NC(=O)Cc1cc(C)c(Br)cc1F
InChIInChI=1S/C12H13BrFNO3/c1-3-18-12(17)15-11(16)5-8-4-7(2)9(13)6-10(8)14/h4,6H,3,5H2,1-2H3,(H,15,16,17)
InChIKeyUCTJBSIGBNHZBA-UHFFFAOYSA-N
MW318.14 g/mol
LogP2.71
Rot. Bonds3

About ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate

ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate (PubChem CID 164544890) has the molecular formula C12H13BrFNO3 and a molecular weight of 318.14 g/mol. Its IUPAC name is ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate
PubChem CID164544890
Molecular FormulaC12H13BrFNO3
Molecular Weight318.14 g/mol
Exact Mass317.01
IUPAC Nameethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate
SMILESCCOC(=O)NC(=O)Cc1cc(C)c(Br)cc1F
InChIInChI=1S/C12H13BrFNO3/c1-3-18-12(17)15-11(16)5-8-4-7(2)9(13)6-10(8)14/h4,6H,3,5H2,1-2H3,(H,15,16,17)
InChIKeyUCTJBSIGBNHZBA-UHFFFAOYSA-N
XLogP2.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.14
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-bromo-4-fluoro-5-methylphenyl)acetate
CID 171033782
(4-bromo-2-fluoro-5-methylphenyl)methanamine;hydrochloride
CID 171906157
ethyl N-(5-bromo-2,4-difluorophenyl)carbamate
CID 102855180
ethyl N-[(2,4,5-trifluorophenyl)methyl]carbamate;hydroiodide
CID 175284509
ethyl 2,5-dibromo-4-fluorobenzoate
CID 79016537
ethyl 2-[4-(bromomethyl)-2-fluoro-5-methylphenyl]acetate
CID 171017342
ethyl 2-(4-bromo-2-fluoro-5-formylphenyl)acetate
CID 171010181
ethyl N-[4-bromo-5-(ethylsulfonylamino)-2-fluorophenyl]carbamate
CID 11245619
[2-(ethoxycarbonylamino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387935
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
CID 171563647
ethyl N-[2-(2,6-dibromo-4-methylphenoxy)acetyl]carbamate
CID 8914727
N-[(4-bromo-2-fluoro-5-methylphenyl)methyl]-2-methylpropan-1-amine
CID 171906163

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate?
The IUPAC name of ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate (CID 164544890) is ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate?
The canonical SMILES for ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate is CCOC(=O)NC(=O)Cc1cc(C)c(Br)cc1F.
What is the InChIKey of ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate?
The InChIKey is UCTJBSIGBNHZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO3/c1-3-18-12(17)15-11(16)5-8-4-7(2)9(13)6-10(8)14/h4,6H,3,5H2,1-2H3,(H,15,16,17).
What are the key properties of ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate?
ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate has a molecular weight of 318.14 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-(4-bromo-2-fluoro-5-methylphenyl)acetyl]carbamate is sourced from PubChem (CID 164544890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).