N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide

C15H20BrF2NO — CID 106145115

IUPACN-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide
SMILESCc1cc(C(=O)NCC(C)(C)CCCBr)c(F)cc1F
InChIInChI=1S/C15H20BrF2NO/c1-10-7-11(13(18)8-12(10)17)14(20)19-9-15(2,3)5-4-6-16/h7-8H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyCTRPQKFKBPATEZ-UHFFFAOYSA-N
MW348.23 g/mol
LogP4.20
Rot. Bonds6

About N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide

N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide (PubChem CID 106145115) has the molecular formula C15H20BrF2NO and a molecular weight of 348.23 g/mol. Its IUPAC name is N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide.

Molecular Properties

Compound NameN-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide
PubChem CID106145115
Molecular FormulaC15H20BrF2NO
Molecular Weight348.23 g/mol
Exact Mass347.07
IUPAC NameN-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide
SMILESCc1cc(C(=O)NCC(C)(C)CCCBr)c(F)cc1F
InChIInChI=1S/C15H20BrF2NO/c1-10-7-11(13(18)8-12(10)17)14(20)19-9-15(2,3)5-4-6-16/h7-8H,4-6,9H2,1-3H3,(H,19,20)
InChIKeyCTRPQKFKBPATEZ-UHFFFAOYSA-N
XLogP4.20
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.23
LogP ≤ 54.20
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-(5-bromopentyl)-2,4-difluoro-5-methylbenzamide
CID 107322118
2-bromo-N-(5-bromo-2,2-dimethylpentyl)-5-fluorobenzamide
CID 114149717
4-bromo-N-(5-bromo-2,2-dimethylpentyl)-2,6-difluorobenzamide
CID 106145101
N-[2-(bromomethyl)-2-ethylbutyl]-2,4-difluoro-5-methylbenzamide
CID 106254991
N-(5-bromo-2,2-dimethylpentyl)-4-chloro-3-fluorobenzamide
CID 106145651
N-(5-amino-2,2-dimethylpentyl)-4-fluoro-2-methylbenzamide
CID 106140917
3-bromo-N-(5-bromo-2,2-dimethylpentyl)-4-methylbenzamide
CID 106145102
N-(5-bromo-2,2-dimethylpentyl)-1,3-dimethylpyrazole-4-carboxamide
CID 106145643
N-(3-bromo-2,2-dimethylpropyl)-4-chloro-2,5-difluorobenzamide
CID 82773293
5-chloro-N-(5-chloro-2,2-dimethylpentyl)-2-fluorobenzamide
CID 106144546
N-(3-bromo-2,2-dimethylpropyl)-2-fluoro-5-methylbenzamide
CID 115364948
N-(5-amino-2,2-dimethylpentyl)-2-fluoro-4-hydroxybenzamide
CID 106141044

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide?
The IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide (CID 106145115) is N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide.
What is the SMILES notation for N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide?
The canonical SMILES for N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide is Cc1cc(C(=O)NCC(C)(C)CCCBr)c(F)cc1F.
What is the InChIKey of N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide?
The InChIKey is CTRPQKFKBPATEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF2NO/c1-10-7-11(13(18)8-12(10)17)14(20)19-9-15(2,3)5-4-6-16/h7-8H,4-6,9H2,1-3H3,(H,19,20).
What are the key properties of N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide?
N-(5-bromo-2,2-dimethylpentyl)-2,4-difluoro-5-methylbenzamide has a molecular weight of 348.23 g/mol, XLogP of 4.20, 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)-2,4-difluoro-5-methylbenzamide is sourced from PubChem (CID 106145115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).