2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide

C12H12F5NO2 — CID 79382052

IUPAC2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)O)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO2/c1-12(2,20)4-18(3)11(19)5-6(13)8(15)10(17)9(16)7(5)14/h20H,4H2,1-3H3
InChIKeyKBEBRWLWPAVGEV-UHFFFAOYSA-N
MW297.22 g/mol
LogP2.22
Rot. Bonds3

About 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide

2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide (PubChem CID 79382052) has the molecular formula C12H12F5NO2 and a molecular weight of 297.22 g/mol. Its IUPAC name is 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide.

Molecular Properties

Compound Name2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
PubChem CID79382052
Molecular FormulaC12H12F5NO2
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
SMILESCN(CC(C)(C)O)C(=O)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C12H12F5NO2/c1-12(2,20)4-18(3)11(19)5-6(13)8(15)10(17)9(16)7(5)14/h20H,4H2,1-3H3
InChIKeyKBEBRWLWPAVGEV-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-hydroxy-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 104919951
2,6-dihydroxy-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 103749107
N-(2-hydroxy-2-methylpropyl)-N,2,6-trimethylbenzamide
CID 113258432
2-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429166
4-amino-3,5-difluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79385577
N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 13214665
4-chloro-2-fluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 79290471
4-fluoro-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzamide
CID 115746037
N-(2-hydroxy-2-methylpropyl)-N-methyl-4-methylsulfanylbenzamide
CID 79384071
4-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]butanoic acid
CID 43403414
2-methyl-2-[methyl-(2,3,4,5,6-pentafluorobenzoyl)amino]propanoic acid
CID 62817966
N-(2-hydroxy-2-methylpropyl)-N,1-dimethylpyrazole-3-carboxamide
CID 103726489

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
The IUPAC name of 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide (CID 79382052) is 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide.
What is the SMILES notation for 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
The canonical SMILES for 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide is CN(CC(C)(C)O)C(=O)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
The InChIKey is KBEBRWLWPAVGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F5NO2/c1-12(2,20)4-18(3)11(19)5-6(13)8(15)10(17)9(16)7(5)14/h20H,4H2,1-3H3.
What are the key properties of 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide?
2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide has a molecular weight of 297.22 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentafluoro-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide is sourced from PubChem (CID 79382052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).