3-(2-fluoro-3-iodophenyl)prop-2-enoic acid

C9H6FIO2 — CID 175002597

IUPAC3-(2-fluoro-3-iodophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(I)c1F
InChIInChI=1S/C9H6FIO2/c10-9-6(4-5-8(12)13)2-1-3-7(9)11/h1-5H,(H,12,13)
InChIKeyWRFVTCOZEYDBQQ-UHFFFAOYSA-N
MW292.05 g/mol
LogP2.53
Rot. Bonds2

About 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid

3-(2-fluoro-3-iodophenyl)prop-2-enoic acid (PubChem CID 175002597) has the molecular formula C9H6FIO2 and a molecular weight of 292.05 g/mol. Its IUPAC name is 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(2-fluoro-3-iodophenyl)prop-2-enoic acid
PubChem CID175002597
Molecular FormulaC9H6FIO2
Molecular Weight292.05 g/mol
Exact Mass291.94
IUPAC Name3-(2-fluoro-3-iodophenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(I)c1F
InChIInChI=1S/C9H6FIO2/c10-9-6(4-5-8(12)13)2-1-3-7(9)11/h1-5H,(H,12,13)
InChIKeyWRFVTCOZEYDBQQ-UHFFFAOYSA-N
XLogP2.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.05
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-iodo-2-nitrophenyl)prop-2-enoic acid
CID 131526527
(E)-3-(2-fluoro-3-pyridin-4-ylphenyl)prop-2-enoic acid
CID 46315662
(E)-3-[2-iodo-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650049
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-[2-(2-carboxyethenyl)-3-hydroxyphenyl]prop-2-enoic acid
CID 54408784
(E)-3-[2-iodo-6-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 134650038
(E)-4-(2,3-difluorophenyl)-2-oxobut-3-enoic acid
CID 103200058
(E)-3-(3-bromo-4-chloro-2-fluorophenyl)prop-2-enoic acid
CID 171000618
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(Z)-3-[3-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]prop-2-enoic acid
CID 134631140
(Z)-3-(7-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 83971122
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid?
The IUPAC name of 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid (CID 175002597) is 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid?
The canonical SMILES for 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid is O=C(O)C=Cc1cccc(I)c1F.
What is the InChIKey of 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid?
The InChIKey is WRFVTCOZEYDBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FIO2/c10-9-6(4-5-8(12)13)2-1-3-7(9)11/h1-5H,(H,12,13).
What are the key properties of 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid?
3-(2-fluoro-3-iodophenyl)prop-2-enoic acid has a molecular weight of 292.05 g/mol, XLogP of 2.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-3-iodophenyl)prop-2-enoic acid is sourced from PubChem (CID 175002597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).