1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one

C10H8F2O2 — CID 871908

IUPAC1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one
SMILESO=C(C=C(O)c1ccccc1)C(F)F
InChIInChI=1S/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-6,10,13H
InChIKeyMPBVZXNPAMVEBX-UHFFFAOYSA-N
MW198.17 g/mol
LogP2.42
Rot. Bonds3

About 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one

1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one (PubChem CID 871908) has the molecular formula C10H8F2O2 and a molecular weight of 198.17 g/mol. Its IUPAC name is 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one.

Molecular Properties

Compound Name1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one
PubChem CID871908
Molecular FormulaC10H8F2O2
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one
SMILESO=C(C=C(O)c1ccccc1)C(F)F
InChIInChI=1S/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-6,10,13H
InChIKeyMPBVZXNPAMVEBX-UHFFFAOYSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 7147454
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);zinc
CID 5369713
(Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one
CID 5366057
bis((Z)-3-hydroxy-1,3-diphenylprop-2-en-1-one);titanium;dihydrate
CID 6477791
propan-2-yl (Z)-4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 82627877
iron;tris((Z)-1,1,1-trifluoro-4-hydroxy-4-phenylbut-3-en-2-one)
CID 50930578
(Z)-1-hydroxy-5-methyl-1-phenylhex-1-en-3-one
CID 5377692
4-hydroxy-4-[4-(1,2,2-triphenylethenyl)phenyl]but-3-en-2-one
CID 175049722
3-hydroxy-3-phenyl-1-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 3102941
(Z)-1-(4-tert-butylphenyl)-3-hydroxy-3-phenylprop-2-en-1-one;methanol
CID 142102449
butane-2,3-diol;bis((E)-1-hydroxy-4,4-dimethyl-1-phenylpent-1-en-3-one);titanium
CID 140597245
N-(1-fluoroprop-2-enyl)benzamide
CID 69227826

Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one?
The IUPAC name of 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one (CID 871908) is 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one.
What is the SMILES notation for 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one?
The canonical SMILES for 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one is O=C(C=C(O)c1ccccc1)C(F)F.
What is the InChIKey of 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one?
The InChIKey is MPBVZXNPAMVEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O2/c11-10(12)9(14)6-8(13)7-4-2-1-3-5-7/h1-6,10,13H.
What are the key properties of 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one?
1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one has a molecular weight of 198.17 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-4-hydroxy-4-phenylbut-3-en-2-one is sourced from PubChem (CID 871908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).