3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid

C16H10F4O3 — CID 163846327

IUPAC3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(F)c1.O=Cc1ccc(F)c(F)c1
InChIInChI=1S/C9H6F2O2.C7H4F2O/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;8-6-2-1-5(4-10)3-7(6)9/h1-5H,(H,12,13);1-4H/b4-2+;
InChIKeyOQMDZSOJGOQZJH-VEELZWTKSA-N
MW326.25 g/mol
LogP3.84
Rot. Bonds3

About 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid

3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid (PubChem CID 163846327) has the molecular formula C16H10F4O3 and a molecular weight of 326.25 g/mol. Its IUPAC name is 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
PubChem CID163846327
Molecular FormulaC16H10F4O3
Molecular Weight326.25 g/mol
Exact Mass326.06
IUPAC Name3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(F)c(F)c1.O=Cc1ccc(F)c(F)c1
InChIInChI=1S/C9H6F2O2.C7H4F2O/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;8-6-2-1-5(4-10)3-7(6)9/h1-5H,(H,12,13);1-4H/b4-2+;
InChIKeyOQMDZSOJGOQZJH-VEELZWTKSA-N
XLogP3.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3,4-difluorophenyl)prop-2-enal;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid
CID 160530317
(E)-3-(4-fluoro-3-iodophenyl)prop-2-enoic acid
CID 91757423
(Z)-3-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 92907805
(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
3-(3-cyano-4-fluorophenyl)prop-2-enoic acid
CID 53401702
3-(4-acetamido-3-fluorophenyl)prop-2-enoic acid
CID 70364577
(E)-3-[3-chloro-4-(3,4-difluorophenoxy)phenyl]prop-2-enoic acid
CID 81150944
(E)-3-[3-fluoro-4-(methoxymethyl)phenyl]prop-2-enoic acid
CID 82239068
propyl (E)-3-(3,4-difluorophenyl)prop-2-enoate
CID 141353403
N,3-bis(3,4-difluorophenyl)prop-2-enamide
CID 71420101
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
(E)-4-(2-fluoro-4-formylphenoxy)but-2-enoic acid
CID 107685164

Frequently Asked Questions

What is the IUPAC name of 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid?
The IUPAC name of 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid (CID 163846327) is 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid.
What is the SMILES notation for 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid?
The canonical SMILES for 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid is O=C(O)/C=C/c1ccc(F)c(F)c1.O=Cc1ccc(F)c(F)c1.
What is the InChIKey of 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid?
The InChIKey is OQMDZSOJGOQZJH-VEELZWTKSA-N. The full InChI is InChI=1S/C9H6F2O2.C7H4F2O/c10-7-3-1-6(5-8(7)11)2-4-9(12)13;8-6-2-1-5(4-10)3-7(6)9/h1-5H,(H,12,13);1-4H/b4-2+;.
What are the key properties of 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid?
3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid has a molecular weight of 326.25 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluorobenzaldehyde;(E)-3-(3,4-difluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 163846327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).