3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one

C8H10F3N3O — CID 114685668

IUPAC3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one
SMILESCCCn1nncc1C(=O)CC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c1-2-3-14-6(5-12-13-14)7(15)4-8(9,10)11/h5H,2-4H2,1H3
InChIKeyADBVXSQNSQCZIA-UHFFFAOYSA-N
MW221.18 g/mol
LogP1.82
Rot. Bonds4

About 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one

3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one (PubChem CID 114685668) has the molecular formula C8H10F3N3O and a molecular weight of 221.18 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one
PubChem CID114685668
Molecular FormulaC8H10F3N3O
Molecular Weight221.18 g/mol
Exact Mass221.08
IUPAC Name3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one
SMILESCCCn1nncc1C(=O)CC(F)(F)F
InChIInChI=1S/C8H10F3N3O/c1-2-3-14-6(5-12-13-14)7(15)4-8(9,10)11/h5H,2-4H2,1H3
InChIKeyADBVXSQNSQCZIA-UHFFFAOYSA-N
XLogP1.82
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.18
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 59247921
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CID 59247933
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CID 168387324
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CID 168408708
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CID 168417389
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CID 168423262
CID 168423262

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one (CID 114685668) is 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one is CCCn1nncc1C(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one?
The InChIKey is ADBVXSQNSQCZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N3O/c1-2-3-14-6(5-12-13-14)7(15)4-8(9,10)11/h5H,2-4H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one?
3,3,3-trifluoro-1-(3-propyltriazol-4-yl)propan-1-one has a molecular weight of 221.18 g/mol, XLogP of 1.82, 4 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-propyltriazol-4-yl)propan-1-one is sourced from PubChem (CID 114685668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).