N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide

C17H14ClF2NO3 — CID 9206072

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H14ClF2NO3/c1-2-21(8-10-3-4-15-16(5-10)24-9-23-15)17(22)11-6-13(19)14(20)7-12(11)18/h3-7H,2,8-9H2,1H3
InChIKeyXNHIBCIXQJAGCM-UHFFFAOYSA-N
MW353.75 g/mol
LogP4.01
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide (PubChem CID 9206072) has the molecular formula C17H14ClF2NO3 and a molecular weight of 353.75 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide
PubChem CID9206072
Molecular FormulaC17H14ClF2NO3
Molecular Weight353.75 g/mol
Exact Mass353.06
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide
SMILESCCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H14ClF2NO3/c1-2-21(8-10-3-4-15-16(5-10)24-9-23-15)17(22)11-6-13(19)14(20)7-12(11)18/h3-7H,2,8-9H2,1H3
InChIKeyXNHIBCIXQJAGCM-UHFFFAOYSA-N
XLogP4.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.75
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide (CID 9206072) is N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide is CCN(Cc1ccc2c(c1)OCO2)C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide?
The InChIKey is XNHIBCIXQJAGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO3/c1-2-21(8-10-3-4-15-16(5-10)24-9-23-15)17(22)11-6-13(19)14(20)7-12(11)18/h3-7H,2,8-9H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide has a molecular weight of 353.75 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-ethyl-4,5-difluorobenzamide is sourced from PubChem (CID 9206072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).