(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid

C9H12F3N3O2 — CID 166466513

IUPAC(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)n1cc(C(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)6(7(16)17)15-4-5(13-14-15)9(10,11)12/h4,6H,1-3H3,(H,16,17)/t6-/m1/s1
InChIKeyMOKCZIAUEUNLJC-ZCFIWIBFSA-N
MW251.21 g/mol
LogP1.97
Rot. Bonds2

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

(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid (PubChem CID 166466513) has the molecular formula C9H12F3N3O2 and a molecular weight of 251.21 g/mol. Its IUPAC name is (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid.

Molecular Properties

Compound Name(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid
PubChem CID166466513
Molecular FormulaC9H12F3N3O2
Molecular Weight251.21 g/mol
Exact Mass251.09
IUPAC Name(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid
SMILESCC(C)(C)[C@@H](C(=O)O)n1cc(C(F)(F)F)nn1
InChIInChI=1S/C9H12F3N3O2/c1-8(2,3)6(7(16)17)15-4-5(13-14-15)9(10,11)12/h4,6H,1-3H3,(H,16,17)/t6-/m1/s1
InChIKeyMOKCZIAUEUNLJC-ZCFIWIBFSA-N
XLogP1.97
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid?
The IUPAC name of (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid (CID 166466513) is (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid.
What is the SMILES notation for (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid?
The canonical SMILES for (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid is CC(C)(C)[C@@H](C(=O)O)n1cc(C(F)(F)F)nn1.
What is the InChIKey of (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid?
The InChIKey is MOKCZIAUEUNLJC-ZCFIWIBFSA-N. The full InChI is InChI=1S/C9H12F3N3O2/c1-8(2,3)6(7(16)17)15-4-5(13-14-15)9(10,11)12/h4,6H,1-3H3,(H,16,17)/t6-/m1/s1.
What are the key properties of (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid?
(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid has a molecular weight of 251.21 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-dimethyl-2-[4-(trifluoromethyl)triazol-1-yl]butanoic acid is sourced from PubChem (CID 166466513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).