1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone

C16H18F3N5O — CID 2550352

IUPAC1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCCCCC1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)13-7-5-6-12(10-13)15-20-22-24(21-15)11-14(25)23-8-3-1-2-4-9-23/h5-7,10H,1-4,8-9,11H2
InChIKeyPWPJAPFMJVZALW-UHFFFAOYSA-N
MW353.35 g/mol
LogP2.76
Rot. Bonds3

About 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone

1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (PubChem CID 2550352) has the molecular formula C16H18F3N5O and a molecular weight of 353.35 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
PubChem CID2550352
Molecular FormulaC16H18F3N5O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCCCCC1
InChIInChI=1S/C16H18F3N5O/c17-16(18,19)13-7-5-6-12(10-13)15-20-22-24(21-15)11-14(25)23-8-3-1-2-4-9-23/h5-7,10H,1-4,8-9,11H2
InChIKeyPWPJAPFMJVZALW-UHFFFAOYSA-N
XLogP2.76
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.35
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (CID 2550352) is 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is PWPJAPFMJVZALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O/c17-16(18,19)13-7-5-6-12(10-13)15-20-22-24(21-15)11-14(25)23-8-3-1-2-4-9-23/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 353.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 2550352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).