2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

C15H17ClF3N3O — CID 151101839

IUPAC2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H17ClF3N3O/c1-13(2,3)14(23,7-22-9-20-8-21-22)10-4-5-11(12(16)6-10)15(17,18)19/h4-6,8-9,23H,7H2,1-3H3
InChIKeyMOGZBHQTHQJYQO-UHFFFAOYSA-N
MW347.77 g/mol
LogP3.88
Rot. Bonds3

About 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol

2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (PubChem CID 151101839) has the molecular formula C15H17ClF3N3O and a molecular weight of 347.77 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
PubChem CID151101839
Molecular FormulaC15H17ClF3N3O
Molecular Weight347.77 g/mol
Exact Mass347.10
IUPAC Name2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol
SMILESCC(C)(C)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)c(Cl)c1
InChIInChI=1S/C15H17ClF3N3O/c1-13(2,3)14(23,7-22-9-20-8-21-22)10-4-5-11(12(16)6-10)15(17,18)19/h4-6,8-9,23H,7H2,1-3H3
InChIKeyMOGZBHQTHQJYQO-UHFFFAOYSA-N
XLogP3.88
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.77
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-fluoro-2-(trifluoromethyl)phenyl]-1-(1,2,4-triazol-1-yl)propan-2-ol
CID 118524666
3,3-dimethyl-2-(4-propylphenyl)-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 118554423
3-methyl-3-methylsulfanyl-1-(1,2,4-triazol-1-yl)-2-[2-(trifluoromethyl)phenyl]butan-2-ol
CID 22645501
1-[2-chloro-4-[4-(trifluoromethyl)phenyl]phenyl]-1-cyclopropyl-2-(1,2,4-triazol-1-yl)ethanol
CID 90241007
(2R,3R)-2-(4-chlorophenyl)-3-(4-fluorophenyl)-1-(1,2,4-triazol-1-yl)butane-2,3-diol
CID 3007682
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-3-en-2-ol
CID 67832646
2-(4-chlorophenyl)-3-(2,4-dichlorophenoxy)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 13313097
2-(2,4-dichlorophenyl)-2-hydroxy-4,4-dimethyl-1-(1,2,4-triazol-1-yl)pentan-3-one
CID 3007572
(E)-2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)-4-trimethylsilylbut-3-en-2-ol
CID 14747893
2-[4-(4-tert-butylphenoxy)-2-chlorophenyl]-2-hydroxy-3-(1,2,4-triazol-1-yl)propanoic acid
CID 155124198
2-(2,4-dichlorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 13305463
2-(2,4-difluorophenyl)-4,4,5,5,5-pentafluoro-3-methyl-1-(1,2,4-triazol-1-yl)pentane-2,3-diol
CID 23324898

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The IUPAC name of 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol (CID 151101839) is 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is CC(C)(C)C(O)(Cn1cncn1)c1ccc(C(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
The InChIKey is MOGZBHQTHQJYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N3O/c1-13(2,3)14(23,7-22-9-20-8-21-22)10-4-5-11(12(16)6-10)15(17,18)19/h4-6,8-9,23H,7H2,1-3H3.
What are the key properties of 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol?
2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol has a molecular weight of 347.77 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethyl)phenyl]-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol is sourced from PubChem (CID 151101839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).