1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole

C14H13F6N3O — CID 90750527

IUPAC1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole
SMILESCOC(c1ccc(Cn2cc(C)nn2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6N3O/c1-9-7-23(22-21-9)8-10-3-5-11(6-4-10)12(24-2,13(15,16)17)14(18,19)20/h3-7H,8H2,1-2H3
InChIKeyYFSGBBOTNRVVNU-UHFFFAOYSA-N
MW353.27 g/mol
LogP3.60
Rot. Bonds4

About 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole

1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole (PubChem CID 90750527) has the molecular formula C14H13F6N3O and a molecular weight of 353.27 g/mol. Its IUPAC name is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole.

Molecular Properties

Compound Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole
PubChem CID90750527
Molecular FormulaC14H13F6N3O
Molecular Weight353.27 g/mol
Exact Mass353.10
IUPAC Name1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole
SMILESCOC(c1ccc(Cn2cc(C)nn2)cc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H13F6N3O/c1-9-7-23(22-21-9)8-10-3-5-11(6-4-10)12(24-2,13(15,16)17)14(18,19)20/h3-7H,8H2,1-2H3
InChIKeyYFSGBBOTNRVVNU-UHFFFAOYSA-N
XLogP3.60
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-isocyanophenyl)methyl]-4-methyltriazole
CID 156681057
2-[4-[[1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]triazol-4-yl]methoxycarbonyl]phenyl]sulfanyl-2-methylpropanoic acid
CID 46701538
4-(4-methoxyphenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]triazole
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4-amino-1-[[4-[(4-methyltriazol-1-yl)methyl]phenyl]methyl]pyrimidin-2-one
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CID 81444577
1-ethyl-4-methyltriazole
CID 58612101
1-[[4-(1H-pyrazol-4-yl)phenyl]methyl]-4-[4-(trifluoromethyl)phenyl]triazole
CID 150482255
[1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 62054469
4-ethenyl-1-[(4-methoxyphenyl)methyl]triazole
CID 69000286
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
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N-(1-benzyltriazol-4-yl)-2-methoxy-2-methylpropanamide
CID 99834227
1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-phenylethanol
CID 139220303

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole?
The IUPAC name of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole (CID 90750527) is 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole.
What is the SMILES notation for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole?
The canonical SMILES for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole is COC(c1ccc(Cn2cc(C)nn2)cc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole?
The InChIKey is YFSGBBOTNRVVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N3O/c1-9-7-23(22-21-9)8-10-3-5-11(6-4-10)12(24-2,13(15,16)17)14(18,19)20/h3-7H,8H2,1-2H3.
What are the key properties of 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole?
1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole has a molecular weight of 353.27 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)phenyl]methyl]-4-methyltriazole is sourced from PubChem (CID 90750527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).