methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate

C10H14F3N3O2 — CID 166466562

IUPACmethyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate
SMILESCOC(=O)[C@@H](n1cc(C(F)(F)F)nn1)C(C)(C)C
InChIInChI=1S/C10H14F3N3O2/c1-9(2,3)7(8(17)18-4)16-5-6(14-15-16)10(11,12)13/h5,7H,1-4H3/t7-/m1/s1
InChIKeyZMKQRNRNSHABLM-SSDOTTSWSA-N
MW265.24 g/mol
LogP2.06
Rot. Bonds2

About methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate

methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate (PubChem CID 166466562) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.24 g/mol. Its IUPAC name is methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate
PubChem CID166466562
Molecular FormulaC10H14F3N3O2
Molecular Weight265.24 g/mol
Exact Mass265.10
IUPAC Namemethyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate
SMILESCOC(=O)[C@@H](n1cc(C(F)(F)F)nn1)C(C)(C)C
InChIInChI=1S/C10H14F3N3O2/c1-9(2,3)7(8(17)18-4)16-5-6(14-15-16)10(11,12)13/h5,7H,1-4H3/t7-/m1/s1
InChIKeyZMKQRNRNSHABLM-SSDOTTSWSA-N
XLogP2.06
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate?
The IUPAC name of methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate (CID 166466562) is methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate.
What is the SMILES notation for methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate?
The canonical SMILES for methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate is COC(=O)[C@@H](n1cc(C(F)(F)F)nn1)C(C)(C)C.
What is the InChIKey of methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate?
The InChIKey is ZMKQRNRNSHABLM-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-9(2,3)7(8(17)18-4)16-5-6(14-15-16)10(11,12)13/h5,7H,1-4H3/t7-/m1/s1.
What are the key properties of methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate?
methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate has a molecular weight of 265.24 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoate is sourced from PubChem (CID 166466562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).