5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide

C16H16BrFN2O — CID 103296176

IUPAC5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
SMILESCc1cc(N)cc(C(=O)NC(C)c2cccc(Br)c2)c1F
InChIInChI=1S/C16H16BrFN2O/c1-9-6-13(19)8-14(15(9)18)16(21)20-10(2)11-4-3-5-12(17)7-11/h3-8,10H,19H2,1-2H3,(H,20,21)
InChIKeyIHTXQPXOPJFOMD-UHFFFAOYSA-N
MW351.22 g/mol
LogP3.97
Rot. Bonds3

About 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide

5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide (PubChem CID 103296176) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide.

Molecular Properties

Compound Name5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
PubChem CID103296176
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
SMILESCc1cc(N)cc(C(=O)NC(C)c2cccc(Br)c2)c1F
InChIInChI=1S/C16H16BrFN2O/c1-9-6-13(19)8-14(15(9)18)16(21)20-10(2)11-4-3-5-12(17)7-11/h3-8,10H,19H2,1-2H3,(H,20,21)
InChIKeyIHTXQPXOPJFOMD-UHFFFAOYSA-N
XLogP3.97
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-amino-N-[1-(4-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 103296055
5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 61139612
3-bromo-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 107951327
2-amino-N-[1-(3-bromophenyl)ethyl]benzamide
CID 61021681
2-amino-4-bromo-N-[(1S)-1-(3-bromophenyl)ethyl]benzamide
CID 81376479
5-bromo-N-[1-(3-bromophenyl)ethyl]-2-fluorobenzamide
CID 46582103
4-amino-N-[1-(3-bromophenyl)ethyl]-3-methylbenzamide
CID 43699110
N-[1-(3-aminophenyl)ethyl]-5-bromo-2-fluorobenzamide
CID 43297640
N-[1-(3-bromophenyl)ethyl]-4-fluoro-2-hydroxybenzamide
CID 107015012
3-amino-N-[(1S)-1-(3-bromophenyl)ethyl]-4-methylbenzamide
CID 81376337
5-amino-2-fluoro-3-methyl-N-[1-(1H-pyrazol-4-yl)ethyl]benzamide
CID 106208086
N-[1-(4-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide
CID 80718780

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide?
The IUPAC name of 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide (CID 103296176) is 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide.
What is the SMILES notation for 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide?
The canonical SMILES for 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide is Cc1cc(N)cc(C(=O)NC(C)c2cccc(Br)c2)c1F.
What is the InChIKey of 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide?
The InChIKey is IHTXQPXOPJFOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c1-9-6-13(19)8-14(15(9)18)16(21)20-10(2)11-4-3-5-12(17)7-11/h3-8,10H,19H2,1-2H3,(H,20,21).
What are the key properties of 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide?
5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide has a molecular weight of 351.22 g/mol, XLogP of 3.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[1-(3-bromophenyl)ethyl]-2-fluoro-3-methylbenzamide is sourced from PubChem (CID 103296176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).