4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid

C10H7ClF2O2 — CID 175182580

IUPAC4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid
SMILESO=C(O)C(F)(F)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClF2O2/c11-8-3-1-7(2-4-8)5-6-10(12,13)9(14)15/h1-6H,(H,14,15)
InChIKeyMGTYPMPBIVFJQB-UHFFFAOYSA-N
MW232.61 g/mol
LogP3.07
Rot. Bonds3

About 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid

4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid (PubChem CID 175182580) has the molecular formula C10H7ClF2O2 and a molecular weight of 232.61 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid
PubChem CID175182580
Molecular FormulaC10H7ClF2O2
Molecular Weight232.61 g/mol
Exact Mass232.01
IUPAC Name4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid
SMILESO=C(O)C(F)(F)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C10H7ClF2O2/c11-8-3-1-7(2-4-8)5-6-10(12,13)9(14)15/h1-6H,(H,14,15)
InChIKeyMGTYPMPBIVFJQB-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.61
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
CID 11252649
1-(4-chlorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 2781337
CID 59090945
CID 59090945
(E)-3-(4-chlorophenyl)prop-2-enoyl bromide
CID 19079844
(Z)-3-(4-chlorophenyl)prop-2-enamide
CID 25021411
sodium 4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 130429832
(E)-1-(4-chlorophenyl)-4-hydroxy-4-methylpent-1-en-3-one
CID 794751
(E)-2-amino-4-(4-chlorophenyl)but-3-enoic acid
CID 70434643
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
zinc bis(3-(4-chlorophenyl)prop-2-enoate)
CID 158446938

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid?
The IUPAC name of 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid (CID 175182580) is 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid is O=C(O)C(F)(F)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid?
The InChIKey is MGTYPMPBIVFJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O2/c11-8-3-1-7(2-4-8)5-6-10(12,13)9(14)15/h1-6H,(H,14,15).
What are the key properties of 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid?
4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid has a molecular weight of 232.61 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,2-difluorobut-3-enoic acid is sourced from PubChem (CID 175182580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).