3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid

C9H6F2O3 — CID 169460440

IUPAC3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(F)cc(O)cc1F
InChIInChI=1S/C9H6F2O3/c10-7-3-5(12)4-8(11)6(7)1-2-9(13)14/h1-4,12H,(H,13,14)
InChIKeyRPWOVKJTXPGIDM-UHFFFAOYSA-N
MW200.14 g/mol
LogP1.77
Rot. Bonds2

About 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid

3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 169460440) has the molecular formula C9H6F2O3 and a molecular weight of 200.14 g/mol. Its IUPAC name is 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
PubChem CID169460440
Molecular FormulaC9H6F2O3
Molecular Weight200.14 g/mol
Exact Mass200.03
IUPAC Name3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1c(F)cc(O)cc1F
InChIInChI=1S/C9H6F2O3/c10-7-3-5(12)4-8(11)6(7)1-2-9(13)14/h1-4,12H,(H,13,14)
InChIKeyRPWOVKJTXPGIDM-UHFFFAOYSA-N
XLogP1.77
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.14
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 53441822
(E)-3-(2,4-difluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119000976
(E)-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoic acid
CID 23143267
3-(2-fluoro-4-hydroxyphenyl)prop-2-enoic acid
CID 53401635
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enal
CID 169459023
3-[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enoic acid
CID 175399829
(2E)-5-(4-bromo-2,6-difluorophenyl)penta-2,4-dienoic acid
CID 159725762
(E)-3-(2-bromo-3-fluoro-6-hydroxyphenyl)prop-2-enoic acid
CID 119002742
(E)-3-(4-cyclohexyloxycarbonyl-2,6-difluorophenyl)prop-2-enoic acid
CID 169275766
3-(2,6-dihydroxy-4-methylphenyl)prop-2-enoic acid
CID 74315797
4-(2,4,6-trifluorophenyl)but-3-en-2-one
CID 172817881
(E)-3-(2-fluoro-6-methyl-4-nitrophenyl)prop-2-enoic acid
CID 134620420

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid (CID 169460440) is 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1c(F)cc(O)cc1F.
What is the InChIKey of 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is RPWOVKJTXPGIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F2O3/c10-7-3-5(12)4-8(11)6(7)1-2-9(13)14/h1-4,12H,(H,13,14).
What are the key properties of 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid?
3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 200.14 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-difluoro-4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 169460440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).