2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

C11H14F4N4O — CID 103732760

IUPAC2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)C(F)(F)C(F)F)C1
InChIInChI=1S/C11H14F4N4O/c1-18-6-16-17-8(18)7-3-2-4-19(5-7)10(20)11(14,15)9(12)13/h6-7,9H,2-5H2,1H3
InChIKeyKFGYMCLVAVYGGN-UHFFFAOYSA-N
MW294.25 g/mol
LogP1.42
Rot. Bonds3

About 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one

2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (PubChem CID 103732760) has the molecular formula C11H14F4N4O and a molecular weight of 294.25 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
PubChem CID103732760
Molecular FormulaC11H14F4N4O
Molecular Weight294.25 g/mol
Exact Mass294.11
IUPAC Name2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
SMILESCn1cnnc1C1CCCN(C(=O)C(F)(F)C(F)F)C1
InChIInChI=1S/C11H14F4N4O/c1-18-6-16-17-8(18)7-3-2-4-19(5-7)10(20)11(14,15)9(12)13/h6-7,9H,2-5H2,1H3
InChIKeyKFGYMCLVAVYGGN-UHFFFAOYSA-N
XLogP1.42
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-Dimethyl-1,2,4-triazol-3-yl)methyl-methylamino]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 72114194
Cyclopropyl-[4-[(4-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 91919511
1-{3-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidino}-3-methyl-1-butanone
CID 91924099
Cyclopentyl-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]methanone
CID 110203890
(5S)-1-cyclopentyl-5-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 129625577
(3S)-3-[2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 164641363
(3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
CID 164642652
3,3,3-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 45819245
1-[2-Oxo-2-[3-(trifluoromethyl)piperidin-1-yl]ethyl]-1,2,4-triazole-3-carbonitrile
CID 47288421
[4-(4-Methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethyl)cyclohexyl]methanone
CID 53523422
1-[4-(4-Ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 53614599
2,2,2-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 63374907

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one (CID 103732760) is 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is Cn1cnnc1C1CCCN(C(=O)C(F)(F)C(F)F)C1.
What is the InChIKey of 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
The InChIKey is KFGYMCLVAVYGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F4N4O/c1-18-6-16-17-8(18)7-3-2-4-19(5-7)10(20)11(14,15)9(12)13/h6-7,9H,2-5H2,1H3.
What are the key properties of 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one?
2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one has a molecular weight of 294.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 103732760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).