2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone

C4H3F3N4O — CID 130834257

IUPAC2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(C(=O)C(F)(F)F)n1
InChIInChI=1S/C4H3F3N4O/c1-11-9-3(8-10-11)2(12)4(5,6)7/h1H3
InChIKeyVIQHSPSCRSJIAL-UHFFFAOYSA-N
MW180.09 g/mol
LogP-0.04
Rot. Bonds1

About 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone

2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone (PubChem CID 130834257) has the molecular formula C4H3F3N4O and a molecular weight of 180.09 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone
PubChem CID130834257
Molecular FormulaC4H3F3N4O
Molecular Weight180.09 g/mol
Exact Mass180.03
IUPAC Name2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone
SMILESCn1nnc(C(=O)C(F)(F)F)n1
InChIInChI=1S/C4H3F3N4O/c1-11-9-3(8-10-11)2(12)4(5,6)7/h1H3
InChIKeyVIQHSPSCRSJIAL-UHFFFAOYSA-N
XLogP-0.04
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.09
LogP ≤ 5-0.04
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
1,1,1-Trifluoro-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047003
1,1-Difluoro-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047434
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
1-(2-tert-butyl-2H-1,2,3,4-tetrazol-5-yl)-2,2-difluoroethan-1-one
CID 165637660
1-(2-tert-butyl-2H-1,2,3,4-tetrazol-5-yl)-2,2,2-trifluoroethan-1-one
CID 165698219
1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)ethan-1-one
CID 45085223

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone (CID 130834257) is 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone is Cn1nnc(C(=O)C(F)(F)F)n1.
What is the InChIKey of 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone?
The InChIKey is VIQHSPSCRSJIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3N4O/c1-11-9-3(8-10-11)2(12)4(5,6)7/h1H3.
What are the key properties of 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone?
2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone has a molecular weight of 180.09 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(2-methyltetrazol-5-yl)ethanone is sourced from PubChem (CID 130834257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).