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

C17H15ClFNO3 — CID 18114854

IUPAC2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
SMILESCC(NC(=O)c1ccc(F)cc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15ClFNO3/c1-10(11-2-5-15-16(8-11)23-7-6-22-15)20-17(21)13-4-3-12(19)9-14(13)18/h2-5,8-10H,6-7H2,1H3,(H,20,21)
InChIKeyJMBURDBPCNLMBU-UHFFFAOYSA-N
MW335.76 g/mol
LogP3.74
Rot. Bonds3

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

2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide (PubChem CID 18114854) has the molecular formula C17H15ClFNO3 and a molecular weight of 335.76 g/mol. Its IUPAC name is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide.

Molecular Properties

Compound Name2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
PubChem CID18114854
Molecular FormulaC17H15ClFNO3
Molecular Weight335.76 g/mol
Exact Mass335.07
IUPAC Name2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide
SMILESCC(NC(=O)c1ccc(F)cc1Cl)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H15ClFNO3/c1-10(11-2-5-15-16(8-11)23-7-6-22-15)20-17(21)13-4-3-12(19)9-14(13)18/h2-5,8-10H,6-7H2,1H3,(H,20,21)
InChIKeyJMBURDBPCNLMBU-UHFFFAOYSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-difluorobenzamide
CID 78803541
N-[1-(4-bromophenyl)ethyl]-2-chloro-4-fluorobenzamide
CID 47097751
3,4-dichloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 55360682
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
2,4-dichloro-N-[2-[[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 25435322
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-3-oxopropyl]-2,4-difluorobenzamide
CID 51192686
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,5-dimethylfuran-3-carboxamide
CID 18114856
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5-(methanesulfonamido)benzamide
CID 133230407
1-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]urea
CID 41439599
3-chloro-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 94070209
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
CID 51646125

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide?
The IUPAC name of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide (CID 18114854) is 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide.
What is the SMILES notation for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide?
The canonical SMILES for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide is CC(NC(=O)c1ccc(F)cc1Cl)c1ccc2c(c1)OCCO2.
What is the InChIKey of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide?
The InChIKey is JMBURDBPCNLMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFNO3/c1-10(11-2-5-15-16(8-11)23-7-6-22-15)20-17(21)13-4-3-12(19)9-14(13)18/h2-5,8-10H,6-7H2,1H3,(H,20,21).
What are the key properties of 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide?
2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide has a molecular weight of 335.76 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-fluorobenzamide is sourced from PubChem (CID 18114854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).