N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide

C16H13BrFNO3 — CID 18117976

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1ccc(Br)cc1F
InChIInChI=1S/C16H13BrFNO3/c17-11-2-3-12(13(18)8-11)16(20)19-6-5-10-1-4-14-15(7-10)22-9-21-14/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeyIPNWCXOZXINXJK-UHFFFAOYSA-N
MW366.19 g/mol
LogP3.29
Rot. Bonds4

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

N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide (PubChem CID 18117976) has the molecular formula C16H13BrFNO3 and a molecular weight of 366.19 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
PubChem CID18117976
Molecular FormulaC16H13BrFNO3
Molecular Weight366.19 g/mol
Exact Mass365.01
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide
SMILESO=C(NCCc1ccc2c(c1)OCO2)c1ccc(Br)cc1F
InChIInChI=1S/C16H13BrFNO3/c17-11-2-3-12(13(18)8-11)16(20)19-6-5-10-1-4-14-15(7-10)22-9-21-14/h1-4,7-8H,5-6,9H2,(H,19,20)
InChIKeyIPNWCXOZXINXJK-UHFFFAOYSA-N
XLogP3.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2,3,4-trifluorobenzamide
CID 110787485
N-(1,3-benzodioxol-5-ylmethyl)-2,4-difluorobenzamide
CID 4280921
N-(1,3-benzodioxol-5-ylmethyl)-4-bromo-2-sulfanylbenzamide
CID 107028820
2-(1,3-benzodioxol-5-yl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 110767389
N-[3-(1,3-benzodioxol-5-yl)propyl]-2-bromobenzamide
CID 110371214
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-5-bromobenzamide
CID 19701963
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(4-bromo-1,3-benzodioxol-5-yl)acetamide
CID 10835152
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-(2-fluorophenyl)cyclopropane-1-carboxamide
CID 110606616
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008585
N-[4-(1,3-benzodioxol-5-ylmethylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 51192543

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide (CID 18117976) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide is O=C(NCCc1ccc2c(c1)OCO2)c1ccc(Br)cc1F.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide?
The InChIKey is IPNWCXOZXINXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrFNO3/c17-11-2-3-12(13(18)8-11)16(20)19-6-5-10-1-4-14-15(7-10)22-9-21-14/h1-4,7-8H,5-6,9H2,(H,19,20).
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide has a molecular weight of 366.19 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-4-bromo-2-fluorobenzamide is sourced from PubChem (CID 18117976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).