(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid

C10H8ClFO2 — CID 131240171

IUPAC(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)ccc(F)c1Cl
InChIInChI=1S/C10H8ClFO2/c1-6-7(3-5-9(13)14)2-4-8(12)10(6)11/h2-5H,1H3,(H,13,14)/b5-3+
InChIKeyYLJKTFPACTVIGP-HWKANZROSA-N
MW214.62 g/mol
LogP2.89
Rot. Bonds2

About (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid

(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid (PubChem CID 131240171) has the molecular formula C10H8ClFO2 and a molecular weight of 214.62 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
PubChem CID131240171
Molecular FormulaC10H8ClFO2
Molecular Weight214.62 g/mol
Exact Mass214.02
IUPAC Name(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
SMILESCc1c(/C=C/C(=O)O)ccc(F)c1Cl
InChIInChI=1S/C10H8ClFO2/c1-6-7(3-5-9(13)14)2-4-8(12)10(6)11/h2-5H,1H3,(H,13,14)/b5-3+
InChIKeyYLJKTFPACTVIGP-HWKANZROSA-N
XLogP2.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.62
LogP ≤ 52.89
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

(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134631140
(E)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]prop-2-enoic acid
CID 171026222
(E)-3-(5-chloro-2-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131239065
(E)-3-[2-fluoro-5-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134628162
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
CID 119015106
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid (CID 131240171) is (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid is Cc1c(/C=C/C(=O)O)ccc(F)c1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid?
The InChIKey is YLJKTFPACTVIGP-HWKANZROSA-N. The full InChI is InChI=1S/C10H8ClFO2/c1-6-7(3-5-9(13)14)2-4-8(12)10(6)11/h2-5H,1H3,(H,13,14)/b5-3+.
What are the key properties of (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid?
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid has a molecular weight of 214.62 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 131240171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).