1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone

C18H15F3N4O2 — CID 4781311

IUPAC1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N4O2/c1-11(26)12-6-7-16(27-2)14(8-12)10-25-23-17(22-24-25)13-4-3-5-15(9-13)18(19,20)21/h3-9H,10H2,1-2H3
InChIKeyANYNQUHFVUKYOF-UHFFFAOYSA-N
MW376.34 g/mol
LogP3.62
Rot. Bonds5

About 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone

1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone (PubChem CID 4781311) has the molecular formula C18H15F3N4O2 and a molecular weight of 376.34 g/mol. Its IUPAC name is 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone
PubChem CID4781311
Molecular FormulaC18H15F3N4O2
Molecular Weight376.34 g/mol
Exact Mass376.11
IUPAC Name1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone
SMILESCOc1ccc(C(C)=O)cc1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C18H15F3N4O2/c1-11(26)12-6-7-16(27-2)14(8-12)10-25-23-17(22-24-25)13-4-3-5-15(9-13)18(19,20)21/h3-9H,10H2,1-2H3
InChIKeyANYNQUHFVUKYOF-UHFFFAOYSA-N
XLogP3.62
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone
CID 131955090
1-[2-[2-[5-(4-Methylphenyl)tetrazol-2-yl]ethoxy]phenyl]ethanone
CID 2550878
1-[5-[5-[2,6-Dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]-2-furyl]ethanone
CID 5273085
1-[5-[3-[2,6-Dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]propyl]-2-furyl]ethanone
CID 5273087
3-[2-[3-(4-Octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoic acid
CID 153933358
Methyl 3-[2-[3-(4-octylphenoxy)-2-oxopropyl]tetrazol-5-yl]benzoate
CID 155526324
2-[5-(2-Fluoro-phenyl)-tetrazol-2-yl]-1-(4-methoxy-phenyl)-ethanone
CID 645312
2-[5-[4-(4-Methoxyphenyl)phenyl]tetrazol-2-yl]-1-phenylethanone
CID 1169419
1-[3-[[5-(2-Bromophenyl)tetrazol-2-yl]methyl]-4-methoxyphenyl]ethanone
CID 2530719
5-[5-[2,6-Dimethyl-4-(2-methyltetrazol-5-yl)phenoxy]pentyl]furan-2-carbaldehyde
CID 5273086
5-[3,5-Dimethyl-4-[3-(5-methyl-2-furyl)propoxy]phenyl]-2-methyl-tetrazole
CID 5273088
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 4788481

Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone (CID 4781311) is 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone is COc1ccc(C(C)=O)cc1Cn1nnc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone?
The InChIKey is ANYNQUHFVUKYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O2/c1-11(26)12-6-7-16(27-2)14(8-12)10-25-23-17(22-24-25)13-4-3-5-15(9-13)18(19,20)21/h3-9H,10H2,1-2H3.
What are the key properties of 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone?
1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone has a molecular weight of 376.34 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 4781311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).