N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide

C18H13F6NO3 — CID 31136944

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6NO3/c19-17(20,21)12-6-11(7-13(8-12)18(22,23)24)16(26)25-9-10-1-2-14-15(5-10)28-4-3-27-14/h1-2,5-8H,3-4,9H2,(H,25,26)
InChIKeyMHQVFRRHFALIIO-UHFFFAOYSA-N
MW405.29 g/mol
LogP4.43
Rot. Bonds3

About N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide (PubChem CID 31136944) has the molecular formula C18H13F6NO3 and a molecular weight of 405.29 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
PubChem CID31136944
Molecular FormulaC18H13F6NO3
Molecular Weight405.29 g/mol
Exact Mass405.08
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCc1ccc2c(c1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H13F6NO3/c19-17(20,21)12-6-11(7-13(8-12)18(22,23)24)16(26)25-9-10-1-2-14-15(5-10)28-4-3-27-14/h1-2,5-8H,3-4,9H2,(H,25,26)
InChIKeyMHQVFRRHFALIIO-UHFFFAOYSA-N
XLogP4.43
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.29
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 27761306
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-hydroxypyridine-3-carboxamide
CID 63859223
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-propan-2-ylsulfonylbenzamide
CID 46491168
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
CID 112794847
[3,5-bis(trifluoromethyl)phenyl]-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31362166
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)furan-2-carboxamide
CID 27761113
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
N-(1,3-benzodioxol-5-ylmethyl)-4-[[4-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]methyl]benzamide
CID 171432416
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-3-oxopropanoic acid
CID 62232279
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide (CID 31136944) is N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide is O=C(NCc1ccc2c(c1)OCCO2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is MHQVFRRHFALIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F6NO3/c19-17(20,21)12-6-11(7-13(8-12)18(22,23)24)16(26)25-9-10-1-2-14-15(5-10)28-4-3-27-14/h1-2,5-8H,3-4,9H2,(H,25,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 405.29 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 31136944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).