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

C6H6F3N3O — CID 107047005

IUPAC1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)C(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3O/c1-12-3-4(10-11-12)2-5(13)6(7,8)9/h3H,2H2,1H3
InChIKeyMFITVQMJMUBOKR-UHFFFAOYSA-N
MW193.13 g/mol
LogP0.49
Rot. Bonds2

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

1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one (PubChem CID 107047005) has the molecular formula C6H6F3N3O and a molecular weight of 193.13 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one
PubChem CID107047005
Molecular FormulaC6H6F3N3O
Molecular Weight193.13 g/mol
Exact Mass193.05
IUPAC Name1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one
SMILESCn1cc(CC(=O)C(F)(F)F)nn1
InChIInChI=1S/C6H6F3N3O/c1-12-3-4(10-11-12)2-5(13)6(7,8)9/h3H,2H2,1H3
InChIKeyMFITVQMJMUBOKR-UHFFFAOYSA-N
XLogP0.49
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.13
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2-Fluoroethyl)triazol-4-yl]butan-2-one
CID 59247906
1-[4-(3-Fluoropropyl)triazol-1-yl]butan-2-one
CID 59247921
1-[4-(3-Fluoropropyl)triazol-1-yl]propan-2-one
CID 59247933
3-[1-(2-Fluoroethyl)triazol-4-yl]propanal
CID 118200400
5-[1-(2-Fluoroethyl)triazol-4-yl]pentan-2-one
CID 130383481
2-[1-(4-Methyl-3-oxopentyl)triazol-4-yl]acetyl fluoride
CID 170368249
1-[3-(2-Fluoroethyl)triazol-4-yl]propan-2-one
CID 84654022
4,4,4-Trifluoro-1-(1-methyltriazol-4-yl)butan-2-one
CID 107046921
5,5,5-Trifluoro-1-(1-methyltriazol-4-yl)pentan-2-one
CID 107047297
1,1-Difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047436
1-Chloro-1,1-difluoro-3-(1-methyltriazol-4-yl)propan-2-one
CID 107047439
1-(1-Methyltriazol-4-yl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 107047575

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one?
The IUPAC name of 1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one (CID 107047005) is 1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one.
What is the SMILES notation for 1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one?
The canonical SMILES for 1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one is Cn1cc(CC(=O)C(F)(F)F)nn1.
What is the InChIKey of 1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one?
The InChIKey is MFITVQMJMUBOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F3N3O/c1-12-3-4(10-11-12)2-5(13)6(7,8)9/h3H,2H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one?
1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one has a molecular weight of 193.13 g/mol, XLogP of 0.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-(1-methyltriazol-4-yl)propan-2-one is sourced from PubChem (CID 107047005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).