N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide

C16H13ClFNO4 — CID 30350377

IUPACN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide
SMILESO=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFNO4/c17-11-2-1-3-12(18)15(11)16(20)19-6-7-21-10-4-5-13-14(8-10)23-9-22-13/h1-5,8H,6-7,9H2,(H,19,20)
InChIKeyNHNIEBWEXISSOM-UHFFFAOYSA-N
MW337.73 g/mol
LogP3.02
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide

N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide (PubChem CID 30350377) has the molecular formula C16H13ClFNO4 and a molecular weight of 337.73 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide
PubChem CID30350377
Molecular FormulaC16H13ClFNO4
Molecular Weight337.73 g/mol
Exact Mass337.05
IUPAC NameN-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide
SMILESO=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1Cl
InChIInChI=1S/C16H13ClFNO4/c17-11-2-1-3-12(18)15(11)16(20)19-6-7-21-10-4-5-13-14(8-10)23-9-22-13/h1-5,8H,6-7,9H2,(H,19,20)
InChIKeyNHNIEBWEXISSOM-UHFFFAOYSA-N
XLogP3.02
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.73
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yloxy)ethyl]-3-(2,6-dichlorophenyl)urea
CID 112975228
2-chloro-6-fluoro-N-[2-(4-fluorophenoxy)ethyl]benzamide
CID 30865871
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(4-chlorophenyl)acetamide
CID 30350371
N-[2-(4-tert-butylphenoxy)ethyl]-2-chloro-6-fluorobenzamide
CID 39952297
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-ethoxybenzamide
CID 30350403
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55785896
2-chloro-6-fluoro-N-(2-methoxyethyl)benzamide
CID 17217215
N-[1-(1,3-benzodioxol-5-yloxy)propan-2-yl]-2,6-difluorobenzamide
CID 23610227
2-chloro-6-fluoro-N-[2-[2-(4-methoxyphenoxy)ethylamino]-2-oxoethyl]benzamide
CID 112994867
1,3-benzodioxol-5-yl 2-(2-chloro-6-fluorophenyl)acetate
CID 8766423
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119735550
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-1-(3-chlorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 55747639

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide (CID 30350377) is N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide is O=C(NCCOc1ccc2c(c1)OCO2)c1c(F)cccc1Cl.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide?
The InChIKey is NHNIEBWEXISSOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFNO4/c17-11-2-1-3-12(18)15(11)16(20)19-6-7-21-10-4-5-13-14(8-10)23-9-22-13/h1-5,8H,6-7,9H2,(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide?
N-[2-(1,3-benzodioxol-5-yloxy)ethyl]-2-chloro-6-fluorobenzamide has a molecular weight of 337.73 g/mol, XLogP of 3.02, 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-yloxy)ethyl]-2-chloro-6-fluorobenzamide is sourced from PubChem (CID 30350377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).