(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid

C10H8BrFO2 — CID 131245069

IUPAC(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(F)c(/C=C/C(=O)O)c1Br
InChIInChI=1S/C10H8BrFO2/c1-6-2-4-8(12)7(10(6)11)3-5-9(13)14/h2-5H,1H3,(H,13,14)/b5-3+
InChIKeyDBUBCXJQCIBOHP-HWKANZROSA-N
MW259.07 g/mol
LogP2.99
Rot. Bonds2

About (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid

(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid (PubChem CID 131245069) has the molecular formula C10H8BrFO2 and a molecular weight of 259.07 g/mol. Its IUPAC name is (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
PubChem CID131245069
Molecular FormulaC10H8BrFO2
Molecular Weight259.07 g/mol
Exact Mass257.97
IUPAC Name(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
SMILESCc1ccc(F)c(/C=C/C(=O)O)c1Br
InChIInChI=1S/C10H8BrFO2/c1-6-2-4-8(12)7(10(6)11)3-5-9(13)14/h2-5H,1H3,(H,13,14)/b5-3+
InChIKeyDBUBCXJQCIBOHP-HWKANZROSA-N
XLogP2.99
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.07
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoate
CID 169479862
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106
(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
CID 83402628
(E)-3-(2-bromo-3-fluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119002742
(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359
3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-enoic acid
CID 169460472
3-(2-fluoro-6-methoxyphenyl)prop-2-enoic acid
CID 53401642
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
2,6-difluoro-3-methylbenzaldehyde
CID 2774137
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid (CID 131245069) is (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid is Cc1ccc(F)c(/C=C/C(=O)O)c1Br.
What is the InChIKey of (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid?
The InChIKey is DBUBCXJQCIBOHP-HWKANZROSA-N. The full InChI is InChI=1S/C10H8BrFO2/c1-6-2-4-8(12)7(10(6)11)3-5-9(13)14/h2-5H,1H3,(H,13,14)/b5-3+.
What are the key properties of (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid?
(E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid has a molecular weight of 259.07 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 131245069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).