1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone

C18H13F3N4O3 — CID 4788481

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13F3N4O3/c19-18(20,21)13-3-1-2-12(8-13)17-22-24-25(23-17)10-14(26)11-4-5-15-16(9-11)28-7-6-27-15/h1-5,8-9H,6-7,10H2
InChIKeyDDBKYFUKAZYESD-UHFFFAOYSA-N
MW390.32 g/mol
LogP3.01
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (PubChem CID 4788481) has the molecular formula C18H13F3N4O3 and a molecular weight of 390.32 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
PubChem CID4788481
Molecular FormulaC18H13F3N4O3
Molecular Weight390.32 g/mol
Exact Mass390.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
SMILESO=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H13F3N4O3/c19-18(20,21)13-3-1-2-12(8-13)17-22-24-25(23-17)10-14(26)11-4-5-15-16(9-11)28-7-6-27-15/h1-5,8-9H,6-7,10H2
InChIKeyDDBKYFUKAZYESD-UHFFFAOYSA-N
XLogP3.01
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-ethoxy-phenyl)-tetrazol-2-yl]-ethanone
CID 649736
2-[5-(3,4-Dimethoxy-phenyl)-tetrazol-2-yl]-1-phenyl-ethanone
CID 649972
2-[5-(3,4-Diethoxy-phenyl)-tetrazol-2-yl]-1-(2,3-dihydro-benzo[1,4]dioxin-6-yl)-ethanone
CID 650134
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]ethanone
CID 2550922
1-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-[5-(4-propoxy-phenyl)-tetrazol-2-yl]-ethanone
CID 646461
1-(4-(difluoromethoxy)phenyl)-2-(5-phenyl-2H-tetrazol-2-yl)ethanone
CID 1594674
1-[4-Methoxy-3-[[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]methyl]phenyl]ethanone
CID 4781311
1-(1,3-Benzodioxol-5-yl)-2-[5-(4-fluorophenyl)tetrazol-2-yl]ethanone
CID 7713250
1-(3,4-dimethoxyphenyl)-2-(5-phenyl-2H-tetrazol-2-yl)ethanone
CID 921890
1-(4-Fluorophenyl)-2-[5-[4-(2-methylpropoxy)phenyl]tetrazol-2-yl]ethanone
CID 1136551
1-(4-Methoxyphenyl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone
CID 7419843
1-[4-(Difluoromethoxy)phenyl]-2-[5-(4-methylphenyl)tetrazol-2-yl]ethanone
CID 7465743

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone (CID 4788481) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
The InChIKey is DDBKYFUKAZYESD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3/c19-18(20,21)13-3-1-2-12(8-13)17-22-24-25(23-17)10-14(26)11-4-5-15-16(9-11)28-7-6-27-15/h1-5,8-9H,6-7,10H2.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone has a molecular weight of 390.32 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[5-[3-(trifluoromethyl)phenyl]tetrazol-2-yl]ethanone is sourced from PubChem (CID 4788481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).