1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one

C11H9F3N4O — CID 2739047

IUPAC1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H9F3N4O/c1-7(19)6-18-16-10(15-17-18)8-2-4-9(5-3-8)11(12,13)14/h2-5H,6H2,1H3
InChIKeyZMFSTXZMRHQSLQ-UHFFFAOYSA-N
MW270.21 g/mol
LogP1.95
Rot. Bonds3

About 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one

1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one (PubChem CID 2739047) has the molecular formula C11H9F3N4O and a molecular weight of 270.21 g/mol. Its IUPAC name is 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one
PubChem CID2739047
Molecular FormulaC11H9F3N4O
Molecular Weight270.21 g/mol
Exact Mass270.07
IUPAC Name1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one
SMILESCC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C11H9F3N4O/c1-7(19)6-18-16-10(15-17-18)8-2-4-9(5-3-8)11(12,13)14/h2-5H,6H2,1H3
InChIKeyZMFSTXZMRHQSLQ-UHFFFAOYSA-N
XLogP1.95
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one?
The IUPAC name of 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one (CID 2739047) is 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one.
What is the SMILES notation for 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one?
The canonical SMILES for 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one is CC(=O)Cn1nnc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one?
The InChIKey is ZMFSTXZMRHQSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O/c1-7(19)6-18-16-10(15-17-18)8-2-4-9(5-3-8)11(12,13)14/h2-5H,6H2,1H3.
What are the key properties of 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one?
1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one has a molecular weight of 270.21 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(trifluoromethyl)phenyl]tetrazol-2-yl]propan-2-one is sourced from PubChem (CID 2739047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).