3-(trichloromethyl)benzo[f]chromen-1-one

C14H7Cl3O2 — CID 15339857

IUPAC3-(trichloromethyl)benzo[f]chromen-1-one
SMILESO=c1cc(C(Cl)(Cl)Cl)oc2ccc3ccccc3c12
InChIInChI=1S/C14H7Cl3O2/c15-14(16,17)12-7-10(18)13-9-4-2-1-3-8(9)5-6-11(13)19-12/h1-7H
InChIKeyDVSIIKAJUHWYGS-UHFFFAOYSA-N
MW313.57 g/mol
LogP4.77
Rot. Bonds

About 3-(trichloromethyl)benzo[f]chromen-1-one

3-(trichloromethyl)benzo[f]chromen-1-one (PubChem CID 15339857) has the molecular formula C14H7Cl3O2 and a molecular weight of 313.57 g/mol. Its IUPAC name is 3-(trichloromethyl)benzo[f]chromen-1-one.

Molecular Properties

Compound Name3-(trichloromethyl)benzo[f]chromen-1-one
PubChem CID15339857
Molecular FormulaC14H7Cl3O2
Molecular Weight313.57 g/mol
Exact Mass311.95
IUPAC Name3-(trichloromethyl)benzo[f]chromen-1-one
SMILESO=c1cc(C(Cl)(Cl)Cl)oc2ccc3ccccc3c12
InChIInChI=1S/C14H7Cl3O2/c15-14(16,17)12-7-10(18)13-9-4-2-1-3-8(9)5-6-11(13)19-12/h1-7H
InChIKeyDVSIIKAJUHWYGS-UHFFFAOYSA-N
XLogP4.77
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.57
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(trichloromethyl)benzo[f]chromen-1-one?
The IUPAC name of 3-(trichloromethyl)benzo[f]chromen-1-one (CID 15339857) is 3-(trichloromethyl)benzo[f]chromen-1-one.
What is the SMILES notation for 3-(trichloromethyl)benzo[f]chromen-1-one?
The canonical SMILES for 3-(trichloromethyl)benzo[f]chromen-1-one is O=c1cc(C(Cl)(Cl)Cl)oc2ccc3ccccc3c12.
What is the InChIKey of 3-(trichloromethyl)benzo[f]chromen-1-one?
The InChIKey is DVSIIKAJUHWYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7Cl3O2/c15-14(16,17)12-7-10(18)13-9-4-2-1-3-8(9)5-6-11(13)19-12/h1-7H.
What are the key properties of 3-(trichloromethyl)benzo[f]chromen-1-one?
3-(trichloromethyl)benzo[f]chromen-1-one has a molecular weight of 313.57 g/mol, XLogP of 4.77, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trichloromethyl)benzo[f]chromen-1-one is sourced from PubChem (CID 15339857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).