N-(3,3-dimethylbutyl)-2,3-difluorobenzamide

C13H17F2NO — CID 115605194

IUPACN-(3,3-dimethylbutyl)-2,3-difluorobenzamide
SMILESCC(C)(C)CCNC(=O)c1cccc(F)c1F
InChIInChI=1S/C13H17F2NO/c1-13(2,3)7-8-16-12(17)9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyGMRACERVZOVMMA-UHFFFAOYSA-N
MW241.28 g/mol
LogP3.13
Rot. Bonds3

About N-(3,3-dimethylbutyl)-2,3-difluorobenzamide

N-(3,3-dimethylbutyl)-2,3-difluorobenzamide (PubChem CID 115605194) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-2,3-difluorobenzamide.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-2,3-difluorobenzamide
PubChem CID115605194
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC NameN-(3,3-dimethylbutyl)-2,3-difluorobenzamide
SMILESCC(C)(C)CCNC(=O)c1cccc(F)c1F
InChIInChI=1S/C13H17F2NO/c1-13(2,3)7-8-16-12(17)9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyGMRACERVZOVMMA-UHFFFAOYSA-N
XLogP3.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,3-difluoro-N-(methylaminomethyl)benzamide
CID 140814501
N-(3,3-dimethylbutyl)-3-hydroxy-2-methylbenzamide
CID 115868349
2,3-difluoro-N-[2-(methylamino)ethyl]benzamide;hydrochloride
CID 119504020
2,3-difluoro-N-pentylbenzamide
CID 62649821
N-(3-amino-2,2-dimethylpropyl)-2,3-difluorobenzamide
CID 115365588
3-[(2,3-difluorobenzoyl)amino]-2-hydroxy-2-methylpropanoic acid
CID 66172000
2,3-difluoro-N-(3-methoxypropyl)benzamide
CID 62650844
2,3-difluoro-N-(2-methyl-2-methylsulfonylpropyl)benzamide
CID 79550157
N-[2-(dimethylamino)-2-methylpropyl]-2,3-difluorobenzamide
CID 62660764
2,3-difluoro-N-(3-iodopropyl)benzamide
CID 114504531
N-[3-(ethylamino)propyl]-2,3-difluorobenzamide
CID 62662463
2,3-difluoro-N-(2-methylsulfonylethyl)benzamide
CID 62650533

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-2,3-difluorobenzamide?
The IUPAC name of N-(3,3-dimethylbutyl)-2,3-difluorobenzamide (CID 115605194) is N-(3,3-dimethylbutyl)-2,3-difluorobenzamide.
What is the SMILES notation for N-(3,3-dimethylbutyl)-2,3-difluorobenzamide?
The canonical SMILES for N-(3,3-dimethylbutyl)-2,3-difluorobenzamide is CC(C)(C)CCNC(=O)c1cccc(F)c1F.
What is the InChIKey of N-(3,3-dimethylbutyl)-2,3-difluorobenzamide?
The InChIKey is GMRACERVZOVMMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-13(2,3)7-8-16-12(17)9-5-4-6-10(14)11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of N-(3,3-dimethylbutyl)-2,3-difluorobenzamide?
N-(3,3-dimethylbutyl)-2,3-difluorobenzamide has a molecular weight of 241.28 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-2,3-difluorobenzamide is sourced from PubChem (CID 115605194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).