3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide

C16H16BrFN2O — CID 43601129

IUPAC3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide
SMILESCCNCc1cccc(NC(=O)c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C16H16BrFN2O/c1-2-19-10-11-4-3-5-15(6-11)20-16(21)12-7-13(17)9-14(18)8-12/h3-9,19H,2,10H2,1H3,(H,20,21)
InChIKeyLWIJQUBQILPQJO-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.95
Rot. Bonds5

About 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide

3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide (PubChem CID 43601129) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide
PubChem CID43601129
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide
SMILESCCNCc1cccc(NC(=O)c2cc(F)cc(Br)c2)c1
InChIInChI=1S/C16H16BrFN2O/c1-2-19-10-11-4-3-5-15(6-11)20-16(21)12-7-13(17)9-14(18)8-12/h3-9,19H,2,10H2,1H3,(H,20,21)
InChIKeyLWIJQUBQILPQJO-UHFFFAOYSA-N
XLogP3.95
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-fluorobenzamide
CID 86990495
2,5-dibromo-N-[3-(ethylaminomethyl)phenyl]benzamide
CID 114374231
3-bromo-N-[3-(dimethylcarbamoyl)phenyl]-5-fluorobenzamide
CID 55706623
N-(3-bromophenyl)-3,5-difluorobenzamide
CID 3660841
4-bromo-N-[3-(ethylaminomethyl)phenyl]-1H-pyrrole-2-carboxamide
CID 43601282
N-[3-(ethylaminomethyl)phenyl]acetamide
CID 43601248
3-bromo-N-[3-[2-(ethylamino)-2-oxoethoxy]phenyl]-5-fluorobenzamide
CID 46461277
3-bromo-N-[3-(hydroxymethyl)phenyl]-5-methylbenzamide
CID 104852214
4-cyano-N-[3-(ethylaminomethyl)phenyl]benzamide
CID 43601262
2-bromo-N-[3-(ethylaminomethyl)phenyl]-3-methylbenzamide
CID 107983060
3-bromo-N-(3-bromo-4-methylphenyl)-5-fluorobenzamide
CID 63529818
4-bromo-1-ethyl-N-[3-(ethylaminomethyl)phenyl]pyrrole-2-carboxamide
CID 43639639

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide (CID 43601129) is 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide is CCNCc1cccc(NC(=O)c2cc(F)cc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide?
The InChIKey is LWIJQUBQILPQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-2-19-10-11-4-3-5-15(6-11)20-16(21)12-7-13(17)9-14(18)8-12/h3-9,19H,2,10H2,1H3,(H,20,21).
What are the key properties of 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide?
3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide has a molecular weight of 351.22 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[3-(ethylaminomethyl)phenyl]-5-fluorobenzamide is sourced from PubChem (CID 43601129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).