1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one

C12H12F3N3O — CID 103366550

IUPAC1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one
SMILESNCC(Cn1ncc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)8(5-16)7-18-10-4-2-1-3-9(10)11(19)6-17-18/h1-4,6,8H,5,7,16H2
InChIKeyIHKYKYSVRWZSTF-UHFFFAOYSA-N
MW271.24 g/mol
LogP1.53
Rot. Bonds3

About 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one

1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one (PubChem CID 103366550) has the molecular formula C12H12F3N3O and a molecular weight of 271.24 g/mol. Its IUPAC name is 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one
PubChem CID103366550
Molecular FormulaC12H12F3N3O
Molecular Weight271.24 g/mol
Exact Mass271.09
IUPAC Name1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one
SMILESNCC(Cn1ncc(=O)c2ccccc21)C(F)(F)F
InChIInChI=1S/C12H12F3N3O/c13-12(14,15)8(5-16)7-18-10-4-2-1-3-9(10)11(19)6-17-18/h1-4,6,8H,5,7,16H2
InChIKeyIHKYKYSVRWZSTF-UHFFFAOYSA-N
XLogP1.53
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-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-(3-amino-2-hydroxypropyl)cinnolin-4-one
CID 43646497
3,3,3-trifluoro-2-[(4-oxocinnolin-1-yl)methyl]propanethioamide
CID 103368908
1-[2-amino-2-(4-fluorophenyl)ethyl]cinnolin-4-one
CID 107522295
1-(2-amino-2-cyclohexylethyl)cinnolin-4-one
CID 104747367
2-(4-oxocinnolin-1-yl)acetic acid
CID 7131158
3-(4-oxocinnolin-1-yl)propanamide
CID 47123782
2-(4-oxocinnolin-1-yl)acetate
CID 7131157
1-[(6-hydrazinyl-3-pyridinyl)methyl]cinnolin-4-one
CID 62246352
2,2-dimethyl-4-(4-oxocinnolin-1-yl)butanethioamide
CID 65249406
1-[(4-methylpiperidin-1-yl)methyl]cinnolin-4-one
CID 9193615
1-(2-oxopentyl)cinnolin-4-one
CID 62043361
N-tert-butylsulfonyl-2-(4-oxocinnolin-1-yl)acetamide
CID 167942229

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one?
The IUPAC name of 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one (CID 103366550) is 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one.
What is the SMILES notation for 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one?
The canonical SMILES for 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one is NCC(Cn1ncc(=O)c2ccccc21)C(F)(F)F.
What is the InChIKey of 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one?
The InChIKey is IHKYKYSVRWZSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3N3O/c13-12(14,15)8(5-16)7-18-10-4-2-1-3-9(10)11(19)6-17-18/h1-4,6,8H,5,7,16H2.
What are the key properties of 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one?
1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one has a molecular weight of 271.24 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]cinnolin-4-one is sourced from PubChem (CID 103366550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).