3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one

C17H11F3O2 — CID 2733028

IUPAC3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one
SMILESO=C1C(=Cc2ccc(C(F)(F)F)cc2)COc2ccccc21
InChIInChI=1S/C17H11F3O2/c18-17(19,20)13-7-5-11(6-8-13)9-12-10-22-15-4-2-1-3-14(15)16(12)21/h1-9H,10H2
InChIKeyQQQRPLKCVLQRMZ-UHFFFAOYSA-N
MW304.27 g/mol
LogP4.36
Rot. Bonds1

About 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one

3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one (PubChem CID 2733028) has the molecular formula C17H11F3O2 and a molecular weight of 304.27 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one
PubChem CID2733028
Molecular FormulaC17H11F3O2
Molecular Weight304.27 g/mol
Exact Mass304.07
IUPAC Name3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one
SMILESO=C1C(=Cc2ccc(C(F)(F)F)cc2)COc2ccccc21
InChIInChI=1S/C17H11F3O2/c18-17(19,20)13-7-5-11(6-8-13)9-12-10-22-15-4-2-1-3-14(15)16(12)21/h1-9H,10H2
InChIKeyQQQRPLKCVLQRMZ-UHFFFAOYSA-N
XLogP4.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.27
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one?
The IUPAC name of 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one (CID 2733028) is 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one.
What is the SMILES notation for 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one?
The canonical SMILES for 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one is O=C1C(=Cc2ccc(C(F)(F)F)cc2)COc2ccccc21.
What is the InChIKey of 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one?
The InChIKey is QQQRPLKCVLQRMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3O2/c18-17(19,20)13-7-5-11(6-8-13)9-12-10-22-15-4-2-1-3-14(15)16(12)21/h1-9H,10H2.
What are the key properties of 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one?
3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one has a molecular weight of 304.27 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)phenyl]methylidene]chromen-4-one is sourced from PubChem (CID 2733028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).