N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide

C17H14F3NO3 — CID 110787485

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1F
InChIInChI=1S/C17H14F3NO3/c18-12-3-2-11(15(19)16(12)20)17(22)21-6-5-10-1-4-13-14(9-10)24-8-7-23-13/h1-4,9H,5-8H2,(H,21,22)
InChIKeySAATWNHVQZGUMD-UHFFFAOYSA-N
MW337.30 g/mol
LogP2.85
Rot. Bonds4

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide (PubChem CID 110787485) has the molecular formula C17H14F3NO3 and a molecular weight of 337.30 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
PubChem CID110787485
Molecular FormulaC17H14F3NO3
Molecular Weight337.30 g/mol
Exact Mass337.09
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1F
InChIInChI=1S/C17H14F3NO3/c18-12-3-2-11(15(19)16(12)20)17(22)21-6-5-10-1-4-13-14(9-10)24-8-7-23-13/h1-4,9H,5-8H2,(H,21,22)
InChIKeySAATWNHVQZGUMD-UHFFFAOYSA-N
XLogP2.85
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.30
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,3,4,5-tetrafluorobenzamide
CID 112794847
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
CID 2677541
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,4-dimethylbenzamide
CID 17397216
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-fluoro-4-methylbenzamide
CID 17450089
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
CID 18117976
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(2-fluorophenyl)furan-2-carboxamide
CID 51109880
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 16574553
3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-methyl-3-oxopropanoic acid
CID 114897255
3-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide;hydrochloride
CID 119266691
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]thiophene-3-carboxamide
CID 18152283
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide;hydrochloride
CID 119266692
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)butyl]acetamide
CID 110633665

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide (CID 110787485) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide is O=C(NCCc1ccc2c(c1)OCCO2)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide?
The InChIKey is SAATWNHVQZGUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3NO3/c18-12-3-2-11(15(19)16(12)20)17(22)21-6-5-10-1-4-13-14(9-10)24-8-7-23-13/h1-4,9H,5-8H2,(H,21,22).
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide has a molecular weight of 337.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 110787485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).