(3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one

C13H12F2O3 — CID 102096902

IUPAC(3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one
SMILESC/C(O)=C1/C(=O)Oc2ccccc2C1C(C)(F)F
InChIInChI=1S/C13H12F2O3/c1-7(16)10-11(13(2,14)15)8-5-3-4-6-9(8)18-12(10)17/h3-6,11,16H,1-2H3/b10-7-
InChIKeyCKOYBJCDXCNAIQ-YFHOEESVSA-N
MW254.23 g/mol
LogP3.18
Rot. Bonds1

About (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one

(3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one (PubChem CID 102096902) has the molecular formula C13H12F2O3 and a molecular weight of 254.23 g/mol. Its IUPAC name is (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one.

Molecular Properties

Compound Name(3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one
PubChem CID102096902
Molecular FormulaC13H12F2O3
Molecular Weight254.23 g/mol
Exact Mass254.08
IUPAC Name(3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one
SMILESC/C(O)=C1/C(=O)Oc2ccccc2C1C(C)(F)F
InChIInChI=1S/C13H12F2O3/c1-7(16)10-11(13(2,14)15)8-5-3-4-6-9(8)18-12(10)17/h3-6,11,16H,1-2H3/b10-7-
InChIKeyCKOYBJCDXCNAIQ-YFHOEESVSA-N
XLogP3.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one?
The IUPAC name of (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one (CID 102096902) is (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one.
What is the SMILES notation for (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one?
The canonical SMILES for (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one is C/C(O)=C1/C(=O)Oc2ccccc2C1C(C)(F)F.
What is the InChIKey of (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one?
The InChIKey is CKOYBJCDXCNAIQ-YFHOEESVSA-N. The full InChI is InChI=1S/C13H12F2O3/c1-7(16)10-11(13(2,14)15)8-5-3-4-6-9(8)18-12(10)17/h3-6,11,16H,1-2H3/b10-7-.
What are the key properties of (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one?
(3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one has a molecular weight of 254.23 g/mol, XLogP of 3.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-(1,1-difluoroethyl)-3-(1-hydroxyethylidene)-4H-chromen-2-one is sourced from PubChem (CID 102096902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).