N-(2-bromobutyl)-4-chloro-3-fluorobenzamide

C11H12BrClFNO — CID 107994206

IUPACN-(2-bromobutyl)-4-chloro-3-fluorobenzamide
SMILESCCC(Br)CNC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12BrClFNO/c1-2-8(12)6-15-11(16)7-3-4-9(13)10(14)5-7/h3-5,8H,2,6H2,1H3,(H,15,16)
InChIKeyATOFTHOYGBSWBN-UHFFFAOYSA-N
MW308.58 g/mol
LogP3.38
Rot. Bonds4

About N-(2-bromobutyl)-4-chloro-3-fluorobenzamide

N-(2-bromobutyl)-4-chloro-3-fluorobenzamide (PubChem CID 107994206) has the molecular formula C11H12BrClFNO and a molecular weight of 308.58 g/mol. Its IUPAC name is N-(2-bromobutyl)-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-(2-bromobutyl)-4-chloro-3-fluorobenzamide
PubChem CID107994206
Molecular FormulaC11H12BrClFNO
Molecular Weight308.58 g/mol
Exact Mass306.98
IUPAC NameN-(2-bromobutyl)-4-chloro-3-fluorobenzamide
SMILESCCC(Br)CNC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C11H12BrClFNO/c1-2-8(12)6-15-11(16)7-3-4-9(13)10(14)5-7/h3-5,8H,2,6H2,1H3,(H,15,16)
InChIKeyATOFTHOYGBSWBN-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.58
LogP ≤ 53.38
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

N-(2-bromo-4,4-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 114025307
4-chloro-3-fluoro-N-(2-methylpropyl)benzamide
CID 103875490
3-[[(4-chloro-3-fluorobenzoyl)amino]methyl]pentanoic acid
CID 114025747
4-chloro-3-fluoro-N-(3-hydroxy-2-methylpropyl)benzamide
CID 103876641
4-chloro-3-fluoro-N-(4-hydroxy-2-methylbutyl)benzamide
CID 103876642
4-chloro-N-(2-cyanopropyl)-3-fluorobenzamide
CID 103876454
4-chloro-N-[2-(2-chloroethyl)pentyl]-3-fluorobenzamide
CID 106117571
4-chloro-3-fluoro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzamide
CID 103876622
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
N-(3-bromo-2-methylbutan-2-yl)-4-chloro-3-fluorobenzamide
CID 107994285
4-chloro-3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]benzamide
CID 107990807
N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107994226

Frequently Asked Questions

What is the IUPAC name of N-(2-bromobutyl)-4-chloro-3-fluorobenzamide?
The IUPAC name of N-(2-bromobutyl)-4-chloro-3-fluorobenzamide (CID 107994206) is N-(2-bromobutyl)-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-(2-bromobutyl)-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-(2-bromobutyl)-4-chloro-3-fluorobenzamide is CCC(Br)CNC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(2-bromobutyl)-4-chloro-3-fluorobenzamide?
The InChIKey is ATOFTHOYGBSWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClFNO/c1-2-8(12)6-15-11(16)7-3-4-9(13)10(14)5-7/h3-5,8H,2,6H2,1H3,(H,15,16).
What are the key properties of N-(2-bromobutyl)-4-chloro-3-fluorobenzamide?
N-(2-bromobutyl)-4-chloro-3-fluorobenzamide has a molecular weight of 308.58 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromobutyl)-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 107994206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).