1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one

C10H7ClF2O — CID 162411590

IUPAC1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one
SMILESO=C(CC=C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClF2O/c11-8-3-1-7(2-4-8)9(14)5-6-10(12)13/h1-4,6H,5H2
InChIKeyMNBDVNQYNRVSQW-UHFFFAOYSA-N
MW216.61 g/mol
LogP3.69
Rot. Bonds3

About 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one

1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one (PubChem CID 162411590) has the molecular formula C10H7ClF2O and a molecular weight of 216.61 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one
PubChem CID162411590
Molecular FormulaC10H7ClF2O
Molecular Weight216.61 g/mol
Exact Mass216.02
IUPAC Name1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one
SMILESO=C(CC=C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClF2O/c11-8-3-1-7(2-4-8)9(14)5-6-10(12)13/h1-4,6H,5H2
InChIKeyMNBDVNQYNRVSQW-UHFFFAOYSA-N
XLogP3.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.61
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one?
The IUPAC name of 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one (CID 162411590) is 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one is O=C(CC=C(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one?
The InChIKey is MNBDVNQYNRVSQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF2O/c11-8-3-1-7(2-4-8)9(14)5-6-10(12)13/h1-4,6H,5H2.
What are the key properties of 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one?
1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one has a molecular weight of 216.61 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4,4-difluorobut-3-en-1-one is sourced from PubChem (CID 162411590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).