4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one

C6H7F3N4O — CID 107046920

IUPAC4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)CC(F)(F)F)n1
InChIInChI=1S/C6H7F3N4O/c1-13-11-5(10-12-13)2-4(14)3-6(7,8)9/h2-3H2,1H3
InChIKeyVIQSABYFNTVSDM-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.27
Rot. Bonds3

About 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one

4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one (PubChem CID 107046920) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one
PubChem CID107046920
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one
SMILESCn1nnc(CC(=O)CC(F)(F)F)n1
InChIInChI=1S/C6H7F3N4O/c1-13-11-5(10-12-13)2-4(14)3-6(7,8)9/h2-3H2,1H3
InChIKeyVIQSABYFNTVSDM-UHFFFAOYSA-N
XLogP0.27
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.14
LogP ≤ 50.27
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
5,5,5-Trifluoro-1-(2-methyltetrazol-5-yl)pentan-2-one
CID 107047296
1,1-Difluoro-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047434
1-Chloro-1,1-difluoro-3-(2-methyltetrazol-5-yl)propan-2-one
CID 107047437
3,3,4,4-Tetrafluoro-1-(2-methyltetrazol-5-yl)butan-2-one
CID 108053652
3,3,4,4,4-Pentafluoro-1-(2-methyltetrazol-5-yl)butan-2-one
CID 108096072
4,4,4-Trifluoro-1-(2-methyltetrazol-5-yl)-3-(trifluoromethyl)butan-2-one
CID 113911972
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
4,4,4-trifluoro-1-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)butane-1,3-dione
CID 165483879

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one?
The IUPAC name of 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one (CID 107046920) is 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one?
The canonical SMILES for 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one is Cn1nnc(CC(=O)CC(F)(F)F)n1.
What is the InChIKey of 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one?
The InChIKey is VIQSABYFNTVSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c1-13-11-5(10-12-13)2-4(14)3-6(7,8)9/h2-3H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one?
4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one has a molecular weight of 208.14 g/mol, XLogP of 0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(2-methyltetrazol-5-yl)butan-2-one is sourced from PubChem (CID 107046920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).