N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide

C17H14F3NO4 — CID 46613009

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)25-13-4-2-12(3-5-13)16(22)21-8-7-11-1-6-14-15(9-11)24-10-23-14/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyFBWBFHSFQGALNY-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.29
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide (PubChem CID 46613009) has the molecular formula C17H14F3NO4 and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
PubChem CID46613009
Molecular FormulaC17H14F3NO4
Molecular Weight353.30 g/mol
Exact Mass353.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H14F3NO4/c18-17(19,20)25-13-4-2-12(3-5-13)16(22)21-8-7-11-1-6-14-15(9-11)24-10-23-14/h1-6,9H,7-8,10H2,(H,21,22)
InChIKeyFBWBFHSFQGALNY-UHFFFAOYSA-N
XLogP3.29
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(difluoromethoxy)benzamide
CID 18117689
N-[7-(1,3-benzodioxol-5-yl)-4-ethylhept-4-enyl]-4-(trifluoromethoxy)benzamide
CID 154161914
N-[2-(1,3-benzodioxol-5-yl)ethyl]naphthalene-2-carboxamide
CID 18117805
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
[(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 7373450
N-[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl]-4-chlorobenzamide
CID 18159580
N-[2-(4-methylphenyl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110795037
4-methylsulfonyl-N-[2-[4-(trifluoromethoxy)phenyl]ethyl]benzamide
CID 47043794
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide
CID 26111659
N-[2-(1,3-benzoxazol-6-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110796048
N-(1,3-benzodioxol-5-ylmethyl)-4-(difluoromethoxy)benzamide
CID 2623503
N-[2-(1,3-benzodioxol-5-yl)ethyl]pyridine-3-carboxamide
CID 861830

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide (CID 46613009) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide is O=C(NCCc1ccc2c(c1)OCO2)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide?
The InChIKey is FBWBFHSFQGALNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO4/c18-17(19,20)25-13-4-2-12(3-5-13)16(22)21-8-7-11-1-6-14-15(9-11)24-10-23-14/h1-6,9H,7-8,10H2,(H,21,22).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide has a molecular weight of 353.30 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 46613009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).