2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C20H18F6N4O — CID 164626005

IUPAC2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1ccc(-n2cc(CNc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C
InChIInChI=1S/C20H18F6N4O/c1-12-3-8-17(9-13(12)2)30-11-16(28-29-30)10-27-15-6-4-14(5-7-15)18(31,19(21,22)23)20(24,25)26/h3-9,11,27,31H,10H2,1-2H3
InChIKeyZWDFOMXGYCRQRZ-UHFFFAOYSA-N
MW444.38 g/mol
LogP4.81
Rot. Bonds5

About 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 164626005) has the molecular formula C20H18F6N4O and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID164626005
Molecular FormulaC20H18F6N4O
Molecular Weight444.38 g/mol
Exact Mass444.14
IUPAC Name2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCc1ccc(-n2cc(CNc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C
InChIInChI=1S/C20H18F6N4O/c1-12-3-8-17(9-13(12)2)30-11-16(28-29-30)10-27-15-6-4-14(5-7-15)18(31,19(21,22)23)20(24,25)26/h3-9,11,27,31H,10H2,1-2H3
InChIKeyZWDFOMXGYCRQRZ-UHFFFAOYSA-N
XLogP4.81
TPSA62.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-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

Related Compounds

N-(3,4-dimethylphenyl)-1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
CID 164623418
1-(3,4-dimethylphenyl)-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]triazole-4-carboxamide
CID 164628782
2,2,2-Trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethane-1,1-diol
CID 171349373
2,2,2-Trifluoro-1-[2,3,5,6-tetrafluoro-4-(4-phenyltriazol-1-yl)phenyl]ethanol
CID 171351856
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-(4-methylphenyl)triazol-4-yl]methyl]benzenesulfonamide
CID 134135864
N-[[1-(3,4-dimethylphenyl)triazol-4-yl]methyl]-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]benzenesulfonamide
CID 134143996
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[(1-phenyltriazol-4-yl)methyl]benzenesulfonamide
CID 134151574
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]benzenesulfonamide
CID 134155431
1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-phenyltriazole-4-carboxamide
CID 164611131
1,1,1,3,3,3-Hexafluoro-2-[4-[(1-phenyltriazol-4-yl)methylamino]phenyl]propan-2-ol
CID 164615790
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-1-phenyltriazole-4-carboxamide
CID 164623002
1,1,1,3,3,3-Hexafluoro-2-[4-[(1-phenyl-5-propylpyrazol-4-yl)methylamino]phenyl]propan-2-ol
CID 11419718

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 164626005) is 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is Cc1ccc(-n2cc(CNc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)nn2)cc1C.
What is the InChIKey of 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is ZWDFOMXGYCRQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N4O/c1-12-3-8-17(9-13(12)2)30-11-16(28-29-30)10-27-15-6-4-14(5-7-15)18(31,19(21,22)23)20(24,25)26/h3-9,11,27,31H,10H2,1-2H3.
What are the key properties of 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 444.38 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3,4-dimethylphenyl)triazol-4-yl]methylamino]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 164626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).