1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one

C15H15F2NO — CID 91497542

IUPAC1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=c2ccc(C(F)F)cc2=CC(C)N1C
InChIInChI=1S/C15H15F2NO/c1-4-13(19)14-12-6-5-10(15(16)17)8-11(12)7-9(2)18(14)3/h4-9,15H,1H2,2-3H3
InChIKeyHXJYWWFIKCVDDN-UHFFFAOYSA-N
MW263.29 g/mol
LogP1.60
Rot. Bonds3

About 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one

1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one (PubChem CID 91497542) has the molecular formula C15H15F2NO and a molecular weight of 263.29 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one
PubChem CID91497542
Molecular FormulaC15H15F2NO
Molecular Weight263.29 g/mol
Exact Mass263.11
IUPAC Name1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)C1=c2ccc(C(F)F)cc2=CC(C)N1C
InChIInChI=1S/C15H15F2NO/c1-4-13(19)14-12-6-5-10(15(16)17)8-11(12)7-9(2)18(14)3/h4-9,15H,1H2,2-3H3
InChIKeyHXJYWWFIKCVDDN-UHFFFAOYSA-N
XLogP1.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-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

1-(6-ethyl-1-propyl-2H-pyridin-5-yl)-2,2,2-trifluoroethanone
CID 71560949
3-Methyl-4-(trifluoromethyl)quinolizin-2-one
CID 59283993
1-[8-(Trifluoromethyl)quinolizin-4-yl]ethanone
CID 123356614
1-[2-ethyl-1-methyl-4-(trifluoromethyl)-2H-pyridin-6-yl]propan-1-one
CID 123698460
2-Fluoro-4,9a-dihydroquinolizin-1-one
CID 141605819
2-methyl-1-(trifluoromethyl)-3,6-dihydro-2H-indol-7-one
CID 159449276
1-[1,6-dimethyl-2-(trifluoromethyl)-2H-pyridin-5-yl]ethanone
CID 171107529
1-Methyl-1,8a-dihydroquinolin-8(2H)-one
CID 71338216
1-Methyl-2,8a-dihydroquinolin-3-one
CID 101198322

Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one (CID 91497542) is 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one is C=CC(=O)C1=c2ccc(C(F)F)cc2=CC(C)N1C.
What is the InChIKey of 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one?
The InChIKey is HXJYWWFIKCVDDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F2NO/c1-4-13(19)14-12-6-5-10(15(16)17)8-11(12)7-9(2)18(14)3/h4-9,15H,1H2,2-3H3.
What are the key properties of 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one?
1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one has a molecular weight of 263.29 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)-2,3-dimethyl-3H-isoquinolin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 91497542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).