(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid

C10H7F3O3 — CID 103693996

IUPAC(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1OC(F)F
InChIInChI=1S/C10H7F3O3/c11-7-2-3-8(16-10(12)13)6(5-7)1-4-9(14)15/h1-5,10H,(H,14,15)/b4-1+
InChIKeyVQSJMCLSCMAPGM-DAFODLJHSA-N
MW232.16 g/mol
LogP2.52
Rot. Bonds4

About (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid

(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid (PubChem CID 103693996) has the molecular formula C10H7F3O3 and a molecular weight of 232.16 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
PubChem CID103693996
Molecular FormulaC10H7F3O3
Molecular Weight232.16 g/mol
Exact Mass232.03
IUPAC Name(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(F)ccc1OC(F)F
InChIInChI=1S/C10H7F3O3/c11-7-2-3-8(16-10(12)13)6(5-7)1-4-9(14)15/h1-5,10H,(H,14,15)/b4-1+
InChIKeyVQSJMCLSCMAPGM-DAFODLJHSA-N
XLogP2.52
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.16
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-fluorophenyl]prop-2-enoic acid
CID 107699649
(E)-3-[3-(difluoromethoxy)-5-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026328
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
3-[2-(2-chloro-4-fluorophenoxy)-5-fluorophenyl]prop-2-enoic acid
CID 77000074
(NE)-N-[[2-(difluoromethoxy)-5-fluorophenyl]methylidene]hydroxylamine
CID 122163966
(E)-3-[5-(difluoromethoxy)-4-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026225
(E)-3-[2,4-dichloro-5-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 119002235
(E)-3-[2-(difluoromethoxy)-5-formyl-4-methylphenyl]prop-2-enoic acid
CID 171026502
(E)-3-[2-(difluoromethoxy)-4-fluoro-5-nitrophenyl]prop-2-enoic acid
CID 171026495
(E)-3-[2-(4-cyanobutoxy)-5-fluorophenyl]prop-2-enoic acid
CID 107699604
(E)-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 5374945
3-[2-(2-chloro-4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 76886621

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid (CID 103693996) is (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1cc(F)ccc1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid?
The InChIKey is VQSJMCLSCMAPGM-DAFODLJHSA-N. The full InChI is InChI=1S/C10H7F3O3/c11-7-2-3-8(16-10(12)13)6(5-7)1-4-9(14)15/h1-5,10H,(H,14,15)/b4-1+.
What are the key properties of (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid?
(E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid has a molecular weight of 232.16 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)-5-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 103693996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).