3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide

C16H16BrFN2O — CID 43767555

IUPAC3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(C)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C16H16BrFN2O/c1-10(11-6-7-15(18)14(17)9-11)20-13-5-3-4-12(8-13)16(21)19-2/h3-10,20H,1-2H3,(H,19,21)
InChIKeyQIEDMCYBFYWPNM-UHFFFAOYSA-N
MW351.22 g/mol
LogP4.12
Rot. Bonds4

About 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide

3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide (PubChem CID 43767555) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide
PubChem CID43767555
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(NC(C)c2ccc(F)c(Br)c2)c1
InChIInChI=1S/C16H16BrFN2O/c1-10(11-6-7-15(18)14(17)9-11)20-13-5-3-4-12(8-13)16(21)19-2/h3-10,20H,1-2H3,(H,19,21)
InChIKeyQIEDMCYBFYWPNM-UHFFFAOYSA-N
XLogP4.12
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-hydroxyphenyl)ethylamino]-N-methylbenzamide
CID 43202783
3-bromo-4-fluoro-N-[3-(methylcarbamoyl)phenyl]benzamide
CID 103710619
N-[1-(3-bromo-4-fluorophenyl)ethyl]aniline
CID 43756125
3-[1-(3-bromo-4-fluoroanilino)ethyl]phenol
CID 104775910
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296
3-[1-(4-bromothiophen-2-yl)ethylamino]-N-methylbenzamide
CID 107167774
3-[1-(2,4-dichlorophenyl)ethylamino]-N-methylbenzamide
CID 43100379
2-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylpropanamide
CID 54950521
3-bromo-N-[1-(3,5-difluorophenyl)ethyl]-4-fluoroaniline
CID 104775807
N-[1-(3-bromo-4-fluorophenyl)ethyl]-3,5-dichloro-4-fluoroaniline
CID 107572700
N-methyl-3-(1-thiophen-2-ylethylamino)benzamide
CID 43202793
3-[1-(4-bromophenyl)ethylamino]benzoic acid
CID 43139392

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide?
The IUPAC name of 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide (CID 43767555) is 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide.
What is the SMILES notation for 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide?
The canonical SMILES for 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide is CNC(=O)c1cccc(NC(C)c2ccc(F)c(Br)c2)c1.
What is the InChIKey of 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide?
The InChIKey is QIEDMCYBFYWPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-10(11-6-7-15(18)14(17)9-11)20-13-5-3-4-12(8-13)16(21)19-2/h3-10,20H,1-2H3,(H,19,21).
What are the key properties of 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide?
3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide has a molecular weight of 351.22 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromo-4-fluorophenyl)ethylamino]-N-methylbenzamide is sourced from PubChem (CID 43767555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).