3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one

C7H9F3N4O — CID 164652778

IUPAC3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one
SMILESCn1nnc(C(=O)C(C)(C)C(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O/c1-6(2,7(8,9)10)4(15)5-11-13-14(3)12-5/h1-3H3
InChIKeyWMWAIXFIOVPIMA-UHFFFAOYSA-N
MW222.17 g/mol
LogP0.98
Rot. Bonds2

About 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one

3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one (PubChem CID 164652778) has the molecular formula C7H9F3N4O and a molecular weight of 222.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one
PubChem CID164652778
Molecular FormulaC7H9F3N4O
Molecular Weight222.17 g/mol
Exact Mass222.07
IUPAC Name3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one
SMILESCn1nnc(C(=O)C(C)(C)C(F)(F)F)n1
InChIInChI=1S/C7H9F3N4O/c1-6(2,7(8,9)10)4(15)5-11-13-14(3)12-5/h1-3H3
InChIKeyWMWAIXFIOVPIMA-UHFFFAOYSA-N
XLogP0.98
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.17
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(Trifluoromethyl)tetrazol-2-yl]butan-2-one
CID 161323898
2,2-Difluoro-1-(2-methyltetrazol-5-yl)propan-1-one
CID 127004623
2,2,3,3-Tetrafluoro-1-(2-methyltetrazol-5-yl)propan-1-one
CID 130892337
2,2-Difluoro-1-(2-methyltetrazol-5-yl)ethanone
CID 131021105
2,2,3,3,3-Pentafluoro-1-(2-methyltetrazol-5-yl)propan-1-one
CID 131137580
2-Methyl-1-(2-methyltetrazol-5-yl)propan-1-one
CID 68374744
2,2-Dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one
CID 130905791
1-(2-Methyltetrazol-5-yl)propan-1-one
CID 131138381

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one (CID 164652778) is 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one is Cn1nnc(C(=O)C(C)(C)C(F)(F)F)n1.
What is the InChIKey of 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one?
The InChIKey is WMWAIXFIOVPIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N4O/c1-6(2,7(8,9)10)4(15)5-11-13-14(3)12-5/h1-3H3.
What are the key properties of 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one?
3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one has a molecular weight of 222.17 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2,2-dimethyl-1-(2-methyltetrazol-5-yl)propan-1-one is sourced from PubChem (CID 164652778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).