(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid

C10H8ClFO2 — CID 106817799

IUPAC(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid
SMILESCc1ccc(/C=C(/F)C(=O)O)cc1Cl
InChIInChI=1S/C10H8ClFO2/c1-6-2-3-7(4-8(6)11)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)/b9-5+
InChIKeyQISKXXOOIHLRGG-WEVVVXLNSA-N
MW214.62 g/mol
LogP3.04
Rot. Bonds2

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

(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid (PubChem CID 106817799) has the molecular formula C10H8ClFO2 and a molecular weight of 214.62 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid
PubChem CID106817799
Molecular FormulaC10H8ClFO2
Molecular Weight214.62 g/mol
Exact Mass214.02
IUPAC Name(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid
SMILESCc1ccc(/C=C(/F)C(=O)O)cc1Cl
InChIInChI=1S/C10H8ClFO2/c1-6-2-3-7(4-8(6)11)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)/b9-5+
InChIKeyQISKXXOOIHLRGG-WEVVVXLNSA-N
XLogP3.04
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 ≤ 53.04
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

2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 79726472
3-(3,5-dichlorophenyl)-2-fluoroprop-2-enoic acid
CID 79726921
2-fluoro-3-(4-methylphenyl)prop-2-enoic acid
CID 54302276
3-(3-chloro-4-methylphenyl)-2-(propanoylamino)prop-2-enoic acid
CID 67302297
(Z)-3-(3-chlorophenyl)-2-fluoroprop-2-enoic acid
CID 122235656
(Z)-2-fluoro-3-(2-methyl-4-pyridinyl)prop-2-enoic acid
CID 118346776
3-(4-ethylphenyl)-2-fluoroprop-2-enoic acid
CID 79726802
(Z)-3-(4-tert-butylphenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83954326
(Z)-2-(3-chloro-4-methylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 83954935
(E)-2-fluoro-3-(2,4,6-trimethylphenyl)prop-2-enoic acid
CID 131609027
3-(2-chloro-8-methylquinolin-3-yl)-2-fluoroprop-2-enoic acid
CID 79725824
3-(3,5-difluorophenyl)-2-fluoroprop-2-enoic acid
CID 130173551

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid?
The IUPAC name of (E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid (CID 106817799) is (E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid is Cc1ccc(/C=C(/F)C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid?
The InChIKey is QISKXXOOIHLRGG-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H8ClFO2/c1-6-2-3-7(4-8(6)11)5-9(12)10(13)14/h2-5H,1H3,(H,13,14)/b9-5+.
What are the key properties of (E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid?
(E)-3-(3-chloro-4-methylphenyl)-2-fluoroprop-2-enoic acid has a molecular weight of 214.62 g/mol, XLogP of 3.04, 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-methylphenyl)-2-fluoroprop-2-enoic acid is sourced from PubChem (CID 106817799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).