(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid

C11H11FO2 — CID 119015106

IUPAC(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
SMILESCc1ccc(F)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C11H11FO2/c1-7-3-5-10(12)8(2)9(7)4-6-11(13)14/h3-6H,1-2H3,(H,13,14)/b6-4+
InChIKeyYGKKHJJQFPMBDW-GQCTYLIASA-N
MW194.20 g/mol
LogP2.54
Rot. Bonds2

About (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid

(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid (PubChem CID 119015106) has the molecular formula C11H11FO2 and a molecular weight of 194.20 g/mol. Its IUPAC name is (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
PubChem CID119015106
Molecular FormulaC11H11FO2
Molecular Weight194.20 g/mol
Exact Mass194.07
IUPAC Name(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid
SMILESCc1ccc(F)c(C)c1/C=C/C(=O)O
InChIInChI=1S/C11H11FO2/c1-7-3-5-10(12)8(2)9(7)4-6-11(13)14/h3-6H,1-2H3,(H,13,14)/b6-4+
InChIKeyYGKKHJJQFPMBDW-GQCTYLIASA-N
XLogP2.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.20
LogP ≤ 52.54
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-bromo-6-fluoro-3-methylphenyl)prop-2-enoic acid
CID 131245069
(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid
CID 171026138
(E)-3-(3-chloro-4-fluoro-2-methylphenyl)prop-2-enoic acid
CID 131240171
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
3-(2-amino-6-methylphenyl)prop-2-enoic acid
CID 169460334
(E)-3-(3-bromo-2,6-difluorophenyl)prop-2-enoic acid
CID 83402628
3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
CID 2773558
(E)-3-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]prop-2-enoic acid
CID 171026222
(E)-3-(2-chloro-3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 119008544
(E)-3-(2-bromo-3-fluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119002742
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 169460440
(E)-3-(2-bromo-6-chloro-3-fluorophenyl)prop-2-enoic acid
CID 131586359

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid (CID 119015106) is (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid is Cc1ccc(F)c(C)c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid?
The InChIKey is YGKKHJJQFPMBDW-GQCTYLIASA-N. The full InChI is InChI=1S/C11H11FO2/c1-7-3-5-10(12)8(2)9(7)4-6-11(13)14/h3-6H,1-2H3,(H,13,14)/b6-4+.
What are the key properties of (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid?
(E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid has a molecular weight of 194.20 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-fluoro-2,6-dimethylphenyl)prop-2-enoic acid is sourced from PubChem (CID 119015106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).