(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid

C9H5BrClFO2 — CID 171000618

IUPAC(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)c(Br)c1F
InChIInChI=1S/C9H5BrClFO2/c10-8-6(11)3-1-5(9(8)12)2-4-7(13)14/h1-4H,(H,13,14)/b4-2+
InChIKeyQAEPPRNFWHGPFB-DUXPYHPUSA-N
MW279.49 g/mol
LogP3.34
Rot. Bonds2

About (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid

(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid (PubChem CID 171000618) has the molecular formula C9H5BrClFO2 and a molecular weight of 279.49 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
PubChem CID171000618
Molecular FormulaC9H5BrClFO2
Molecular Weight279.49 g/mol
Exact Mass277.91
IUPAC Name(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Cl)c(Br)c1F
InChIInChI=1S/C9H5BrClFO2/c10-8-6(11)3-1-5(9(8)12)2-4-7(13)14/h1-4H,(H,13,14)/b4-2+
InChIKeyQAEPPRNFWHGPFB-DUXPYHPUSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
2-(3-bromo-4-chloro-2-fluorophenyl)ethenone
CID 157023356
(E)-3-(3,4-dichloro-2-ethylphenyl)prop-2-enoic acid
CID 67866076
(E)-3-[2-chloro-5-(3,4,5-trichlorophenyl)phenyl]prop-2-enoic acid
CID 118806469

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid (CID 171000618) is (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(Cl)c(Br)c1F.
What is the InChIKey of (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid?
The InChIKey is QAEPPRNFWHGPFB-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H5BrClFO2/c10-8-6(11)3-1-5(9(8)12)2-4-7(13)14/h1-4H,(H,13,14)/b4-2+.
What are the key properties of (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid?
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid has a molecular weight of 279.49 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 171000618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).