3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one

C14H10Cl3NO2 — CID 102000813

IUPAC3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one
SMILESNC1(C(Cl)(Cl)Cl)CC(=O)c2c(ccc3ccccc23)O1
InChIInChI=1S/C14H10Cl3NO2/c15-14(16,17)13(18)7-10(19)12-9-4-2-1-3-8(9)5-6-11(12)20-13/h1-6H,7,18H2
InChIKeyLVMARUWGYCHOIF-UHFFFAOYSA-N
MW330.60 g/mol
LogP3.83
Rot. Bonds

About 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one

3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one (PubChem CID 102000813) has the molecular formula C14H10Cl3NO2 and a molecular weight of 330.60 g/mol. Its IUPAC name is 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one.

Molecular Properties

Compound Name3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one
PubChem CID102000813
Molecular FormulaC14H10Cl3NO2
Molecular Weight330.60 g/mol
Exact Mass328.98
IUPAC Name3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one
SMILESNC1(C(Cl)(Cl)Cl)CC(=O)c2c(ccc3ccccc23)O1
InChIInChI=1S/C14H10Cl3NO2/c15-14(16,17)13(18)7-10(19)12-9-4-2-1-3-8(9)5-6-11(12)20-13/h1-6H,7,18H2
InChIKeyLVMARUWGYCHOIF-UHFFFAOYSA-N
XLogP3.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.60
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Amino-5,7-dimethyl-2-(trichloromethyl)-2,3-dihydro-4H-chromen-4-one
CID 605308
3-Amino-3-(trifluoromethyl)-2,3-dihydro-1H-naphtho[2,1-b]pyran-1-one
CID 71349110
3-(trichloromethyl)-1H-benzo[f]chromen-1-one
CID 15339857
[5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium
CID 4409816
[(2R)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium
CID 7044220
(2R)-2-amino-5,7-dimethyl-2-(trichloromethyl)-3H-chromen-4-one
CID 7044221
[(2S)-5,7-dimethyl-4-oxo-2-(trichloromethyl)-3H-chromen-2-yl]azanium
CID 7044222
(2S)-2-amino-5,7-dimethyl-2-(trichloromethyl)-3H-chromen-4-one
CID 7044223
2-(Chloromethyl)-2,3-dihydrobenzo[f]chromen-1-one
CID 21781041
3-(2-Aminoethyl)benzo[f]chromen-1-one
CID 28476063
3-(2-Aminoethyl)benzo[f]chromen-1-one;hydrochloride
CID 82019313

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one?
The IUPAC name of 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one (CID 102000813) is 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one.
What is the SMILES notation for 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one?
The canonical SMILES for 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one is NC1(C(Cl)(Cl)Cl)CC(=O)c2c(ccc3ccccc23)O1.
What is the InChIKey of 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one?
The InChIKey is LVMARUWGYCHOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3NO2/c15-14(16,17)13(18)7-10(19)12-9-4-2-1-3-8(9)5-6-11(12)20-13/h1-6H,7,18H2.
What are the key properties of 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one?
3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one has a molecular weight of 330.60 g/mol, XLogP of 3.83, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(trichloromethyl)-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 102000813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).