[2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline

C36H37F3N2O2 — CID 160775888

IUPAC[2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline
SMILESCC(=O)c1cc(C)cc(C)c1.Cc1cc(C)cc(-c2ccc3c(C)cccc3n2)c1.Nc1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C18H17N.C10H12O.C8H8F3NO/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-7-4-8(2)6-10(5-7)9(3)11;9-8(10,11)6-2-1-3-7(12)5(6)4-13/h4-11H,1-3H3;4-6H,1-3H3;1-3,13H,4,12H2
InChIKeyRZXZTSINVSGIQR-UHFFFAOYSA-N
MW586.70 g/mol
LogP9.11
Rot. Bonds3

About [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline

[2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline (PubChem CID 160775888) has the molecular formula C36H37F3N2O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline.

Molecular Properties

Compound Name[2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline
PubChem CID160775888
Molecular FormulaC36H37F3N2O2
Molecular Weight586.70 g/mol
Exact Mass586.28
IUPAC Name[2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline
SMILESCC(=O)c1cc(C)cc(C)c1.Cc1cc(C)cc(-c2ccc3c(C)cccc3n2)c1.Nc1cccc(C(F)(F)F)c1CO
InChIInChI=1S/C18H17N.C10H12O.C8H8F3NO/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-7-4-8(2)6-10(5-7)9(3)11;9-8(10,11)6-2-1-3-7(12)5(6)4-13/h4-11H,1-3H3;4-6H,1-3H3;1-3,13H,4,12H2
InChIKeyRZXZTSINVSGIQR-UHFFFAOYSA-N
XLogP9.11
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.70
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline 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-(3,5-dimethylphenyl)-5-(3,3,3-trifluoropropyl)quinoline
CID 121266831
5-methyl-2-(5-methylquinolin-2-yl)quinoline
CID 100918758
5-[3-(difluoromethyl)-2,4,4,4-tetrafluorobutyl]-2-(3,5-dimethylphenyl)quinoline
CID 175323095
2-(3,5-dimethylphenyl)-4-(2-fluoro-2-methylpropyl)quinoline
CID 164787331
1-[4-amino-3-methyl-5-(trifluoromethyl)phenyl]ethanone
CID 121399584
2-(3,5-dimethylbenzene-6-id-1-yl)-5-methylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162314
5-(cyclopentylmethyl)-2-(3,5-dimethylphenyl)quinoline
CID 138464224
[2,6-bis(trifluoromethyl)phenyl]methanol
CID 15346431
2-naphthalen-2-yl-5-(trifluoromethyl)quinoline
CID 167209787
2-(3,5-dimethylphenyl)-7-(2,2-dimethylpropyl)-5-methylquinoline
CID 140607979
4-(5-methylquinolin-2-yl)benzenesulfonamide
CID 164550119
2-(3,5-dimethylphenyl)-5-[2-(2,2,2-trifluoroethyl)cyclopentyl]quinoline
CID 169302086

Frequently Asked Questions

What is the IUPAC name of [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline?
The IUPAC name of [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline (CID 160775888) is [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline.
What is the SMILES notation for [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline?
The canonical SMILES for [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline is CC(=O)c1cc(C)cc(C)c1.Cc1cc(C)cc(-c2ccc3c(C)cccc3n2)c1.Nc1cccc(C(F)(F)F)c1CO.
What is the InChIKey of [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline?
The InChIKey is RZXZTSINVSGIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N.C10H12O.C8H8F3NO/c1-12-9-13(2)11-15(10-12)17-8-7-16-14(3)5-4-6-18(16)19-17;1-7-4-8(2)6-10(5-7)9(3)11;9-8(10,11)6-2-1-3-7(12)5(6)4-13/h4-11H,1-3H3;4-6H,1-3H3;1-3,13H,4,12H2.
What are the key properties of [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline?
[2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline has a molecular weight of 586.70 g/mol, XLogP of 9.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-(trifluoromethyl)phenyl]methanol;1-(3,5-dimethylphenyl)ethanone;2-(3,5-dimethylphenyl)-5-methylquinoline is sourced from PubChem (CID 160775888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).