2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

C15H16F5N3O2 — CID 57210041

IUPAC2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCC(COC(F)(F)C(F)F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H16F5N3O2/c1-9(7-25-15(19,20)13(17)18)14(24,6-12-21-8-22-23-12)10-2-4-11(16)5-3-10/h2-5,8-9,13,24H,6-7H2,1H3,(H,21,22,23)
InChIKeyWJHQQUKMXCUJPI-UHFFFAOYSA-N
MW365.30 g/mol
LogP2.88
Rot. Bonds8

About 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol

2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (PubChem CID 57210041) has the molecular formula C15H16F5N3O2 and a molecular weight of 365.30 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
PubChem CID57210041
Molecular FormulaC15H16F5N3O2
Molecular Weight365.30 g/mol
Exact Mass365.12
IUPAC Name2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol
SMILESCC(COC(F)(F)C(F)F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1
InChIInChI=1S/C15H16F5N3O2/c1-9(7-25-15(19,20)13(17)18)14(24,6-12-21-8-22-23-12)10-2-4-11(16)5-3-10/h2-5,8-9,13,24H,6-7H2,1H3,(H,21,22,23)
InChIKeyWJHQQUKMXCUJPI-UHFFFAOYSA-N
XLogP2.88
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(4-fluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]quinoline-6-carbonitrile;dihydrochloride
CID 67750582
(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1H-1,2,4-triazol-5-yl)phenyl]butan-2-ol
CID 57186826
(2R,3S)-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-5-yl)-3-[4-(1,2,4-triazol-4-yl)phenyl]butan-2-ol
CID 57004957
3-[4-[(2S,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]phenyl]-4-methyl-1H-1,2,4-triazole-5-thione
CID 67675327
3-(2,4-difluorophenyl)-2,2-difluoro-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butanethioamide
CID 56995282
1,1-difluoro-3-[5-(3-fluoro-3-methylbutan-2-yl)-1H-imidazol-2-yl]-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
CID 68667977
2-(4-fluorophenyl)-2-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)propanamide
CID 56787077
1-(4-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)propan-2-amine
CID 114829427
1-amino-1-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1H-1,2,4-triazol-5-yl)butan-2-yl]-3-quinolin-3-ylthiourea
CID 87980192
3-[4-(2,2-dimethylpropyl)-5-methyl-1H-imidazol-2-yl]-1,1-difluoro-2-[4-(5-fluoro-2-pyridinyl)phenyl]propan-2-ol
CID 68668292
2-(2,4-difluorophenyl)-1-[(4-iodophenyl)methyl-methylamino]-3-(1H-1,2,4-triazol-5-yl)propan-2-ol
CID 90735660
2-(4-fluorophenoxy)-N-[3-(1H-1,2,4-triazol-5-yl)propyl]propanamide
CID 64548620

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The IUPAC name of 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol (CID 57210041) is 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol.
What is the SMILES notation for 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The canonical SMILES for 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is CC(COC(F)(F)C(F)F)C(O)(Cc1ncn[nH]1)c1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
The InChIKey is WJHQQUKMXCUJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F5N3O2/c1-9(7-25-15(19,20)13(17)18)14(24,6-12-21-8-22-23-12)10-2-4-11(16)5-3-10/h2-5,8-9,13,24H,6-7H2,1H3,(H,21,22,23).
What are the key properties of 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol?
2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol has a molecular weight of 365.30 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3-methyl-4-(1,1,2,2-tetrafluoroethoxy)-1-(1H-1,2,4-triazol-5-yl)butan-2-ol is sourced from PubChem (CID 57210041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).