N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide

C12H14BrClFNO — CID 107994226

IUPACN-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14BrClFNO/c1-2-9(5-6-13)16-12(17)8-3-4-10(14)11(15)7-8/h3-4,7,9H,2,5-6H2,1H3,(H,16,17)
InChIKeyDUVOFUJYKQOCNR-UHFFFAOYSA-N
MW322.61 g/mol
LogP3.77
Rot. Bonds5

About N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide

N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide (PubChem CID 107994226) has the molecular formula C12H14BrClFNO and a molecular weight of 322.61 g/mol. Its IUPAC name is N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide
PubChem CID107994226
Molecular FormulaC12H14BrClFNO
Molecular Weight322.61 g/mol
Exact Mass320.99
IUPAC NameN-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide
SMILESCCC(CCBr)NC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C12H14BrClFNO/c1-2-9(5-6-13)16-12(17)8-3-4-10(14)11(15)7-8/h3-4,7,9H,2,5-6H2,1H3,(H,16,17)
InChIKeyDUVOFUJYKQOCNR-UHFFFAOYSA-N
XLogP3.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.61
LogP ≤ 53.77
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-bromo-N-(1-bromopentan-3-yl)-4-chlorobenzamide
CID 107994222
N-(1-bromopentan-3-yl)-3-fluoro-4-methoxybenzamide
CID 113496391
N-(1-amino-1-sulfanylidenepentan-3-yl)-4-chloro-3-fluorobenzamide
CID 107987793
3-[(4-chloro-3-fluorobenzoyl)amino]hexanoic acid
CID 106703685
N-(4-bromo-1-methoxybutan-2-yl)-3,4-difluorobenzamide
CID 114151343
N-(1-chlorobutan-2-yl)-3,4-difluorobenzamide
CID 114294264
N-(2-bromobutyl)-4-chloro-3-fluorobenzamide
CID 107994206
3,4-dichloro-N-[3-[(3,4-dichlorobenzoyl)amino]pentyl]benzamide
CID 4842606
3,4-difluoro-N-[(2R)-1-hydroxybutan-2-yl]benzamide
CID 103920331
3-chloro-N-hexan-3-yl-4-hydroxybenzamide
CID 62046987
4-chloro-3-fluoro-N-(1-iodo-3-methylbutan-2-yl)benzamide
CID 107994502
3-fluoro-N-(1-hydroxypentan-3-yl)-4-methoxybenzamide
CID 109478916

Frequently Asked Questions

What is the IUPAC name of N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide?
The IUPAC name of N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide (CID 107994226) is N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide is CCC(CCBr)NC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide?
The InChIKey is DUVOFUJYKQOCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO/c1-2-9(5-6-13)16-12(17)8-3-4-10(14)11(15)7-8/h3-4,7,9H,2,5-6H2,1H3,(H,16,17).
What are the key properties of N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide?
N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide has a molecular weight of 322.61 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromopentan-3-yl)-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 107994226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).