1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol

C24H25F4N2O3+ — CID 66969085

IUPAC1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol
SMILESCOc1c(C(C)C(C)C(O)(/C=N/c2cccc3c2C=CC[N+]3=O)C(F)(F)F)ccc(C)c1F
InChIInChI=1S/C24H25F4N2O3/c1-14-10-11-17(22(33-4)21(14)25)15(2)16(3)23(31,24(26,27)28)13-29-19-8-5-9-20-18(19)7-6-12-30(20)32/h5-11,13,15-16,31H,12H2,1-4H3/q+1/b29-13+
InChIKeyAXOWBPAEHCMMBE-VFLNYLIXSA-N
MW465.47 g/mol
LogP6.02
Rot. Bonds6

About 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol

1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol (PubChem CID 66969085) has the molecular formula C24H25F4N2O3+ and a molecular weight of 465.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol
PubChem CID66969085
Molecular FormulaC24H25F4N2O3+
Molecular Weight465.47 g/mol
Exact Mass465.18
IUPAC Name1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol
SMILESCOc1c(C(C)C(C)C(O)(/C=N/c2cccc3c2C=CC[N+]3=O)C(F)(F)F)ccc(C)c1F
InChIInChI=1S/C24H25F4N2O3/c1-14-10-11-17(22(33-4)21(14)25)15(2)16(3)23(31,24(26,27)28)13-29-19-8-5-9-20-18(19)7-6-12-30(20)32/h5-11,13,15-16,31H,12H2,1-4H3/q+1/b29-13+
InChIKeyAXOWBPAEHCMMBE-VFLNYLIXSA-N
XLogP6.02
TPSA61.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.47
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol (CID 66969085) is 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol is COc1c(C(C)C(C)C(O)(/C=N/c2cccc3c2C=CC[N+]3=O)C(F)(F)F)ccc(C)c1F.
What is the InChIKey of 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol?
The InChIKey is AXOWBPAEHCMMBE-VFLNYLIXSA-N. The full InChI is InChI=1S/C24H25F4N2O3/c1-14-10-11-17(22(33-4)21(14)25)15(2)16(3)23(31,24(26,27)28)13-29-19-8-5-9-20-18(19)7-6-12-30(20)32/h5-11,13,15-16,31H,12H2,1-4H3/q+1/b29-13+.
What are the key properties of 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol?
1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol has a molecular weight of 465.47 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-(3-fluoro-2-methoxy-4-methylphenyl)-3-methyl-2-[(1-oxo-2H-quinolin-1-ium-5-yl)iminomethyl]pentan-2-ol is sourced from PubChem (CID 66969085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).