(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid

C13H13F2NO3 — CID 114267138

IUPAC(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCCCF)c(F)c1
InChIInChI=1S/C13H13F2NO3/c14-6-1-7-16-13(19)10-4-2-9(8-11(10)15)3-5-12(17)18/h2-5,8H,1,6-7H2,(H,16,19)(H,17,18)/b5-3+
InChIKeyITNIBIXUYOLMBM-HWKANZROSA-N
MW269.25 g/mol
LogP2.01
Rot. Bonds6

About (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 114267138) has the molecular formula C13H13F2NO3 and a molecular weight of 269.25 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID114267138
Molecular FormulaC13H13F2NO3
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(C(=O)NCCCF)c(F)c1
InChIInChI=1S/C13H13F2NO3/c14-6-1-7-16-13(19)10-4-2-9(8-11(10)15)3-5-12(17)18/h2-5,8H,1,6-7H2,(H,16,19)(H,17,18)/b5-3+
InChIKeyITNIBIXUYOLMBM-HWKANZROSA-N
XLogP2.01
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid (CID 114267138) is (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(C(=O)NCCCF)c(F)c1.
What is the InChIKey of (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is ITNIBIXUYOLMBM-HWKANZROSA-N. The full InChI is InChI=1S/C13H13F2NO3/c14-6-1-7-16-13(19)10-4-2-9(8-11(10)15)3-5-12(17)18/h2-5,8H,1,6-7H2,(H,16,19)(H,17,18)/b5-3+.
What are the key properties of (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 269.25 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-fluoro-4-(3-fluoropropylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 114267138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).