3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide

C15H12BrClFNO — CID 107956691

IUPAC3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
SMILESCC(Cl)c1ccccc1NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrClFNO/c1-9(17)11-4-2-3-5-14(11)19-15(20)10-6-7-13(18)12(16)8-10/h2-9H,1H3,(H,19,20)
InChIKeyIZFOMUFYTVVWGI-UHFFFAOYSA-N
MW356.62 g/mol
LogP5.14
Rot. Bonds3

About 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide

3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide (PubChem CID 107956691) has the molecular formula C15H12BrClFNO and a molecular weight of 356.62 g/mol. Its IUPAC name is 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
PubChem CID107956691
Molecular FormulaC15H12BrClFNO
Molecular Weight356.62 g/mol
Exact Mass354.98
IUPAC Name3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
SMILESCC(Cl)c1ccccc1NC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H12BrClFNO/c1-9(17)11-4-2-3-5-14(11)19-15(20)10-6-7-13(18)12(16)8-10/h2-9H,1H3,(H,19,20)
InChIKeyIZFOMUFYTVVWGI-UHFFFAOYSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.62
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide
CID 82879237
N-[2-(1-chloroethyl)phenyl]-4-fluoro-3-methoxybenzamide
CID 114304802
4-bromo-3-fluoro-N-(2-propan-2-ylphenyl)benzamide
CID 47421830
N-[2-(1-chloroethyl)phenyl]-3-hydroxy-4-methylbenzamide
CID 114304843
N-[2-(1-chloroethyl)phenyl]-3-methoxybenzamide
CID 114304807
3-bromo-N-(2,3-difluorophenyl)-4-fluorobenzamide
CID 103707138
3-bromo-4-fluoro-N-(2-propylphenyl)benzamide
CID 103706788
4-bromo-3-chloro-N-(2-propan-2-ylphenyl)benzamide
CID 81308068
3-bromo-N-[2-(1-bromoethyl)phenyl]-4-methylbenzamide
CID 114315561
N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 114304788
3-bromo-4-fluoro-N-(2,4,5-trifluorophenyl)benzamide
CID 103707329
N-[2-(1-chloroethyl)phenyl]-4-(dimethylamino)benzamide
CID 114304830

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide?
The IUPAC name of 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide (CID 107956691) is 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide is CC(Cl)c1ccccc1NC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide?
The InChIKey is IZFOMUFYTVVWGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClFNO/c1-9(17)11-4-2-3-5-14(11)19-15(20)10-6-7-13(18)12(16)8-10/h2-9H,1H3,(H,19,20).
What are the key properties of 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide?
3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide has a molecular weight of 356.62 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(1-chloroethyl)phenyl]-4-fluorobenzamide is sourced from PubChem (CID 107956691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).