N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide

C14H18BrClFNO — CID 106145651

IUPACN-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide
SMILESCC(C)(CCCBr)CNC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18BrClFNO/c1-14(2,6-3-7-15)9-18-13(19)10-4-5-11(16)12(17)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyWAZDEFXWSRXNOK-UHFFFAOYSA-N
MW350.66 g/mol
LogP4.41
Rot. Bonds6

About N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide

N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide (PubChem CID 106145651) has the molecular formula C14H18BrClFNO and a molecular weight of 350.66 g/mol. Its IUPAC name is N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide.

Molecular Properties

Compound NameN-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide
PubChem CID106145651
Molecular FormulaC14H18BrClFNO
Molecular Weight350.66 g/mol
Exact Mass349.02
IUPAC NameN-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide
SMILESCC(C)(CCCBr)CNC(=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H18BrClFNO/c1-14(2,6-3-7-15)9-18-13(19)10-4-5-11(16)12(17)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19)
InChIKeyWAZDEFXWSRXNOK-UHFFFAOYSA-N
XLogP4.41
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.66
LogP ≤ 54.41
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-(3-bromo-2,2-dimethylpropyl)-4-chloro-3-fluorobenzamide
CID 107994092
3-[(4-chloro-3-fluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 107997969
4-bromo-N-(5-bromo-2,2-dimethylpentyl)benzamide
CID 114149699
3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
CID 106145102
N-(4-bromo-2,2-dimethylbutyl)-4-chloro-3-methylbenzamide
CID 114149501
3,4-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzamide
CID 103899582
4-bromo-N-(5-bromo-2,2-dimethylpentyl)-2,6-difluorobenzamide
CID 106145101
N-(4-bromo-2,2-dimethylbutyl)-3-chloro-4-methylbenzamide
CID 114149388
4-chloro-3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzamide
CID 107989597
N-(4-chloro-2,2-dimethylbutyl)-3,4-difluorobenzamide
CID 114149366
N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide
CID 106145115
2-bromo-N-(5-bromo-2,2-dimethylpentyl)-5-fluorobenzamide
CID 114149717

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide?
The IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide (CID 106145651) is N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide.
What is the SMILES notation for N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide?
The canonical SMILES for N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide is CC(C)(CCCBr)CNC(=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide?
The InChIKey is WAZDEFXWSRXNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrClFNO/c1-14(2,6-3-7-15)9-18-13(19)10-4-5-11(16)12(17)8-10/h4-5,8H,3,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide?
N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide has a molecular weight of 350.66 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide is sourced from PubChem (CID 106145651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).