2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one

C7H7ClF2O2 — CID 7147382

IUPAC2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one
SMILESO=C(C(Cl)=C(O)C(F)F)C1CC1
InChIInChI=1S/C7H7ClF2O2/c8-4(6(12)7(9)10)5(11)3-1-2-3/h3,7,12H,1-2H2
InChIKeyZFDZZGADWOEMLN-UHFFFAOYSA-N
MW196.58 g/mol
LogP2.24
Rot. Bonds3

About 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one

2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one (PubChem CID 7147382) has the molecular formula C7H7ClF2O2 and a molecular weight of 196.58 g/mol. Its IUPAC name is 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one.

Molecular Properties

Compound Name2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one
PubChem CID7147382
Molecular FormulaC7H7ClF2O2
Molecular Weight196.58 g/mol
Exact Mass196.01
IUPAC Name2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one
SMILESO=C(C(Cl)=C(O)C(F)F)C1CC1
InChIInChI=1S/C7H7ClF2O2/c8-4(6(12)7(9)10)5(11)3-1-2-3/h3,7,12H,1-2H2
InChIKeyZFDZZGADWOEMLN-UHFFFAOYSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.58
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(difluoromethyl)cyclohexane-1-carbonyl chloride
CID 59569161
3-[(2,2-difluoroacetyl)amino]cyclopentane-1-carboxylic acid
CID 103513356
(3S)-cyclopentane-1,3-dicarboxylic acid
CID 138481198
1-cyclopropylbutane-1,2,3-trione
CID 57279624
2,2-difluoroacetyl chloride;hydrochloride
CID 162572383
cyclohexane-1,4-dicarboxylic acid;cyclopentane-1,3-dicarboxylic acid
CID 161475893
1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
CID 103840976
copper;2,2-difluoroacetic acid
CID 88507984
sodium 2-cyclopropyl-2-oxoacetate
CID 140749850
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
2-(difluoromethyl)cyclobutane-1-carboxylic acid
CID 71756472

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one?
The IUPAC name of 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one (CID 7147382) is 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one.
What is the SMILES notation for 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one?
The canonical SMILES for 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one is O=C(C(Cl)=C(O)C(F)F)C1CC1.
What is the InChIKey of 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one?
The InChIKey is ZFDZZGADWOEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClF2O2/c8-4(6(12)7(9)10)5(11)3-1-2-3/h3,7,12H,1-2H2.
What are the key properties of 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one?
2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one has a molecular weight of 196.58 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-cyclopropyl-4,4-difluoro-3-hydroxybut-2-en-1-one is sourced from PubChem (CID 7147382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).