3-(3-fluorophenyl)prop-2-enoate

C9H6FO2- — CID 53448593

IUPAC3-(3-fluorophenyl)prop-2-enoate
SMILESO=C([O-])C=Cc1cccc(F)c1
InChIInChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/p-1
InChIKeyRTSIUKMGSDOSTI-UHFFFAOYSA-M
MW165.14 g/mol
LogP0.59
Rot. Bonds2

About 3-(3-fluorophenyl)prop-2-enoate

3-(3-fluorophenyl)prop-2-enoate (PubChem CID 53448593) has the molecular formula C9H6FO2- and a molecular weight of 165.14 g/mol. Its IUPAC name is 3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name3-(3-fluorophenyl)prop-2-enoate
PubChem CID53448593
Molecular FormulaC9H6FO2-
Molecular Weight165.14 g/mol
Exact Mass165.04
IUPAC Name3-(3-fluorophenyl)prop-2-enoate
SMILESO=C([O-])C=Cc1cccc(F)c1
InChIInChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/p-1
InChIKeyRTSIUKMGSDOSTI-UHFFFAOYSA-M
XLogP0.59
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.14
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1E,4E)-1-(3-fluorophenyl)-5-(3-hydroxyphenyl)penta-1,4-dien-3-one
CID 56839366
diazanium bis((E)-3-(3-bromophenyl)prop-2-enoate)
CID 139145618
(Z)-3-(3-fluorophenyl)-N-methoxy-N-methylprop-2-enamide
CID 97305733
barium(2+);bis(3-phenylprop-2-enoate)
CID 57371058
tetrakis(3-phenylprop-2-enoate);tin(4+)
CID 157178082
sodium (Z)-3-phenylprop-2-enoate
CID 23717933
europium(2+);bis(3-phenylprop-2-enoate)
CID 173196474
lithium 3-phenylprop-2-enoate
CID 67041801
(Z)-3-(3-cyanophenyl)prop-2-enoate
CID 86306265
N-cyano-3-(3-fluorophenyl)prop-2-enamide
CID 79193644
(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 6930859
(Z)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 7567628

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of 3-(3-fluorophenyl)prop-2-enoate (CID 53448593) is 3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for 3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for 3-(3-fluorophenyl)prop-2-enoate is O=C([O-])C=Cc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is RTSIUKMGSDOSTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/p-1.
What are the key properties of 3-(3-fluorophenyl)prop-2-enoate?
3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 165.14 g/mol, XLogP of 0.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 53448593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).