(2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol

C6H8F3N3O — CID 141217161

IUPAC(2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol
SMILESCC[C@](O)(c1cn[nH]n1)C(F)(F)F
InChIInChI=1S/C6H8F3N3O/c1-2-5(13,6(7,8)9)4-3-10-12-11-4/h3,13H,2H2,1H3,(H,10,11,12)/t5-/m0/s1
InChIKeyNCTIJEJRDQPHFW-YFKPBYRVSA-N
MW195.14 g/mol
LogP0.96
Rot. Bonds2

About (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol

(2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol (PubChem CID 141217161) has the molecular formula C6H8F3N3O and a molecular weight of 195.14 g/mol. Its IUPAC name is (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol.

Molecular Properties

Compound Name(2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol
PubChem CID141217161
Molecular FormulaC6H8F3N3O
Molecular Weight195.14 g/mol
Exact Mass195.06
IUPAC Name(2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol
SMILESCC[C@](O)(c1cn[nH]n1)C(F)(F)F
InChIInChI=1S/C6H8F3N3O/c1-2-5(13,6(7,8)9)4-3-10-12-11-4/h3,13H,2H2,1H3,(H,10,11,12)/t5-/m0/s1
InChIKeyNCTIJEJRDQPHFW-YFKPBYRVSA-N
XLogP0.96
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.14
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol
CID 67036528
ethane;4-(trifluoromethyl)-2H-triazole
CID 177142092
4-tert-butyl-2H-triazole
CID 20507674
2-(3,5-dichlorophenyl)-1,1,1-trifluorobutan-2-ol
CID 83950177
(2S)-2-(5,6-dichloro-1H-benzimidazol-2-yl)-1,1,1-trifluorobutan-2-ol
CID 157177696
4-[dichloro-[dichloro(2H-triazol-4-yl)methyl]sulfanylmethyl]-2H-triazole
CID 140973279
4-phenyl-2-(2H-triazol-4-yl)but-3-yn-2-ol
CID 141444860
4-(2-azidopropan-2-yl)-2H-triazole
CID 14359210
1,1,1-trifluoro-2-(5-methylthiophen-2-yl)butan-2-ol
CID 83957671
4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoic acid
CID 83959683
1,1,1-trifluoro-2-(4-methylsulfanylphenyl)butan-2-ol
CID 83958412
2-(4-ethoxy-2,3-dimethylphenyl)-1,1,1-trifluorobutan-2-ol
CID 83958906

Frequently Asked Questions

What is the IUPAC name of (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol?
The IUPAC name of (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol (CID 141217161) is (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol.
What is the SMILES notation for (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol?
The canonical SMILES for (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol is CC[C@](O)(c1cn[nH]n1)C(F)(F)F.
What is the InChIKey of (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol?
The InChIKey is NCTIJEJRDQPHFW-YFKPBYRVSA-N. The full InChI is InChI=1S/C6H8F3N3O/c1-2-5(13,6(7,8)9)4-3-10-12-11-4/h3,13H,2H2,1H3,(H,10,11,12)/t5-/m0/s1.
What are the key properties of (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol?
(2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol has a molecular weight of 195.14 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1,1-trifluoro-2-(2H-triazol-4-yl)butan-2-ol is sourced from PubChem (CID 141217161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).