4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one

C10H11F6N3O — CID 103311498

IUPAC4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
SMILESCC(C)n1ncnc1CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F6N3O/c1-5(2)19-7(17-4-18-19)3-6(20)8(9(11,12)13)10(14,15)16/h4-5,8H,3H2,1-2H3
InChIKeyUICDPORNPNHLDM-UHFFFAOYSA-N
MW303.21 g/mol
LogP2.71
Rot. Bonds4

About 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one

4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one (PubChem CID 103311498) has the molecular formula C10H11F6N3O and a molecular weight of 303.21 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
PubChem CID103311498
Molecular FormulaC10H11F6N3O
Molecular Weight303.21 g/mol
Exact Mass303.08
IUPAC Name4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one
SMILESCC(C)n1ncnc1CC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F6N3O/c1-5(2)19-7(17-4-18-19)3-6(20)8(9(11,12)13)10(14,15)16/h4-5,8H,3H2,1-2H3
InChIKeyUICDPORNPNHLDM-UHFFFAOYSA-N
XLogP2.71
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.21
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one (CID 103311498) is 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one is CC(C)n1ncnc1CC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one?
The InChIKey is UICDPORNPNHLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F6N3O/c1-5(2)19-7(17-4-18-19)3-6(20)8(9(11,12)13)10(14,15)16/h4-5,8H,3H2,1-2H3.
What are the key properties of 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one?
4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one has a molecular weight of 303.21 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-propan-2-yl-1,2,4-triazol-3-yl)-3-(trifluoromethyl)butan-2-one is sourced from PubChem (CID 103311498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).