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

C10H9FO2 — CID 6249301

IUPAC(E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1F
InChIInChI=1S/C10H9FO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeyJYOBWKXNZLNLRY-HWKANZROSA-N
MW180.18 g/mol
LogP2.23
Rot. Bonds2

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

(E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid (PubChem CID 6249301) has the molecular formula C10H9FO2 and a molecular weight of 180.18 g/mol. Its IUPAC name is (E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid
PubChem CID6249301
Molecular FormulaC10H9FO2
Molecular Weight180.18 g/mol
Exact Mass180.06
IUPAC Name(E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1F
InChIInChI=1S/C10H9FO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+
InChIKeyJYOBWKXNZLNLRY-HWKANZROSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 52.23
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid (CID 6249301) is (E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)ccc1F.
What is the InChIKey of (E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid?
The InChIKey is JYOBWKXNZLNLRY-HWKANZROSA-N. The full InChI is InChI=1S/C10H9FO2/c1-7-6-8(2-4-9(7)11)3-5-10(12)13/h2-6H,1H3,(H,12,13)/b5-3+.
What are the key properties of (E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid?
(E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid has a molecular weight of 180.18 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-fluoro-3-methylphenyl)prop-2-enoic acid is sourced from PubChem (CID 6249301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).