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

C7H5F6N3O — CID 103311585

IUPAC3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one
SMILESCn1nncc1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6N3O/c1-16-3(2-14-15-16)4(17)5(6(8,9)10)7(11,12)13/h2,5H,1H3
InChIKeyXKWWBXTXHVTJOZ-UHFFFAOYSA-N
MW261.13 g/mol
LogP1.74
Rot. Bonds2

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

3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one (PubChem CID 103311585) has the molecular formula C7H5F6N3O and a molecular weight of 261.13 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one
PubChem CID103311585
Molecular FormulaC7H5F6N3O
Molecular Weight261.13 g/mol
Exact Mass261.03
IUPAC Name3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one
SMILESCn1nncc1C(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C7H5F6N3O/c1-16-3(2-14-15-16)4(17)5(6(8,9)10)7(11,12)13/h2,5H,1H3
InChIKeyXKWWBXTXHVTJOZ-UHFFFAOYSA-N
XLogP1.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one (CID 103311585) is 3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one is Cn1nncc1C(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one?
The InChIKey is XKWWBXTXHVTJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F6N3O/c1-16-3(2-14-15-16)4(17)5(6(8,9)10)7(11,12)13/h2,5H,1H3.
What are the key properties of 3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one?
3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one has a molecular weight of 261.13 g/mol, XLogP of 1.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-methyltriazol-4-yl)-2-(trifluoromethyl)propan-1-one is sourced from PubChem (CID 103311585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).