2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol

C17H24FN3O2 — CID 70381877

IUPAC2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol
SMILESCc1ccc(OCC(O)(C(C)(C)C)C(C)(F)n2ccnn2)cc1
InChIInChI=1S/C17H24FN3O2/c1-13-6-8-14(9-7-13)23-12-17(22,15(2,3)4)16(5,18)21-11-10-19-20-21/h6-11,22H,12H2,1-5H3
InChIKeyTZTBOYUNAICNPF-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.08
Rot. Bonds5

About 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol

2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol (PubChem CID 70381877) has the molecular formula C17H24FN3O2 and a molecular weight of 321.40 g/mol. Its IUPAC name is 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol.

Molecular Properties

Compound Name2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol
PubChem CID70381877
Molecular FormulaC17H24FN3O2
Molecular Weight321.40 g/mol
Exact Mass321.19
IUPAC Name2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol
SMILESCc1ccc(OCC(O)(C(C)(C)C)C(C)(F)n2ccnn2)cc1
InChIInChI=1S/C17H24FN3O2/c1-13-6-8-14(9-7-13)23-12-17(22,15(2,3)4)16(5,18)21-11-10-19-20-21/h6-11,22H,12H2,1-5H3
InChIKeyTZTBOYUNAICNPF-UHFFFAOYSA-N
XLogP3.08
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-Methoxy-4-propylphenoxy)-3-(triazol-1-yl)propan-2-ol
CID 177642278
1-[2-(4-allyloxy-2-fluoro-benzyloxy)-ethyl]-1H-[1,2,3]triazole
CID 69293826
2-Fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-pyrazol-1-ylpentan-3-ol
CID 70381876
2-[2-(Cyclopropylmethoxy)-4-fluorophenyl]-1-(triazol-1-yl)butan-2-ol
CID 151755530
1-(4-Benzylphenoxy)-3-(4-(2-hydroxypropan-2-yl)-1 h-1,2,3-triazol-1-yl)propan-2-ol
CID 102488685
1-[2-[4-(Trifluoromethyl)phenoxy]ethyl]triazole
CID 91661154
1-[Methyl-[(3-methyltriazol-4-yl)methyl]amino]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 109929583
1-[4-(4-tert-butoxyphenyl)butan-1-yl]-1H-1,2,3-triazole
CID 12992840
3,3-Dimethyl-2-(4-phenylphenoxy)-2-(triazol-1-yl)butan-1-ol
CID 19108279
3,3-Dimethyl-1-phenoxy-1-(triazol-1-yl)butan-2-ol
CID 20136120
1-Phenoxy-1-(triazol-1-yl)butan-2-ol
CID 20303094
1-[3-[4-(2-Methylpropyl)phenoxy]propyl]triazole
CID 20774145

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol?
The IUPAC name of 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol (CID 70381877) is 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol.
What is the SMILES notation for 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol?
The canonical SMILES for 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol is Cc1ccc(OCC(O)(C(C)(C)C)C(C)(F)n2ccnn2)cc1.
What is the InChIKey of 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol?
The InChIKey is TZTBOYUNAICNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FN3O2/c1-13-6-8-14(9-7-13)23-12-17(22,15(2,3)4)16(5,18)21-11-10-19-20-21/h6-11,22H,12H2,1-5H3.
What are the key properties of 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol?
2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol has a molecular weight of 321.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4,4-dimethyl-3-[(4-methylphenoxy)methyl]-2-(triazol-1-yl)pentan-3-ol is sourced from PubChem (CID 70381877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).