1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one

C6H7F3N4O — CID 161323898

IUPAC1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one
SMILESCCC(=O)Cn1nnc(C(F)(F)F)n1
InChIInChI=1S/C6H7F3N4O/c1-2-4(14)3-13-11-5(10-12-13)6(7,8)9/h2-3H2,1H3
InChIKeyVKMYGOGPEYZWON-UHFFFAOYSA-N
MW208.14 g/mol
LogP0.67
Rot. Bonds3

About 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one

1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one (PubChem CID 161323898) has the molecular formula C6H7F3N4O and a molecular weight of 208.14 g/mol. Its IUPAC name is 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one.

Molecular Properties

Compound Name1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one
PubChem CID161323898
Molecular FormulaC6H7F3N4O
Molecular Weight208.14 g/mol
Exact Mass208.06
IUPAC Name1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one
SMILESCCC(=O)Cn1nnc(C(F)(F)F)n1
InChIInChI=1S/C6H7F3N4O/c1-2-4(14)3-13-11-5(10-12-13)6(7,8)9/h2-3H2,1H3
InChIKeyVKMYGOGPEYZWON-UHFFFAOYSA-N
XLogP0.67
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 ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one?
The IUPAC name of 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one (CID 161323898) is 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one.
What is the SMILES notation for 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one?
The canonical SMILES for 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one is CCC(=O)Cn1nnc(C(F)(F)F)n1.
What is the InChIKey of 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one?
The InChIKey is VKMYGOGPEYZWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3N4O/c1-2-4(14)3-13-11-5(10-12-13)6(7,8)9/h2-3H2,1H3.
What are the key properties of 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one?
1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one has a molecular weight of 208.14 g/mol, XLogP of 0.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(trifluoromethyl)tetrazol-2-yl]butan-2-one is sourced from PubChem (CID 161323898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).