N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide

C12H23F2NO2 — CID 104857975

IUPACN-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCC(F)(F)CO)CC(C)(C)C
InChIInChI=1S/C12H23F2NO2/c1-9(6-11(2,3)4)5-10(17)15-7-12(13,14)8-16/h9,16H,5-8H2,1-4H3,(H,15,17)
InChIKeyVZYKDMVJMPIIDK-UHFFFAOYSA-N
MW251.32 g/mol
LogP2.19
Rot. Bonds6

About N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide

N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide (PubChem CID 104857975) has the molecular formula C12H23F2NO2 and a molecular weight of 251.32 g/mol. Its IUPAC name is N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide.

Molecular Properties

Compound NameN-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide
PubChem CID104857975
Molecular FormulaC12H23F2NO2
Molecular Weight251.32 g/mol
Exact Mass251.17
IUPAC NameN-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide
SMILESCC(CC(=O)NCC(F)(F)CO)CC(C)(C)C
InChIInChI=1S/C12H23F2NO2/c1-9(6-11(2,3)4)5-10(17)15-7-12(13,14)8-16/h9,16H,5-8H2,1-4H3,(H,15,17)
InChIKeyVZYKDMVJMPIIDK-UHFFFAOYSA-N
XLogP2.19
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-hydroxyethyl)-3,5,5-trimethylhexanamide
CID 43501033
2-cyclopentyl-N-(3-hydroxy-4,4-dimethylpentyl)acetamide
CID 71787570
2-cyclopentyl-N-[(3S)-3-hydroxy-4,4-dimethylpentyl]acetamide
CID 95984589
4,4,4-Trifluoro-3-(3,3,5-trimethylhexanoylamino)butanoic acid
CID 57700513
(4S)-N-ethyl-2,2-difluoro-3-hydroxy-4-methylheptanamide
CID 87104000
2-(2-fluoroethyl)-N-(2-hydroxyethyl)pentanamide
CID 89973003
N-(2,2-difluoro-3-hydroxypropyl)cyclohexanecarboxamide
CID 104858285
2,2,2-trifluoro-N-[6-[4-(hydroxymethyl)-4-methylpiperidin-1-yl]-6-oxohexyl]acetamide
CID 134168398
2-ethyl-4,4-dimethyl-N-(4,4,4-trifluorobutyl)pentanamide
CID 163592368
N-(4-ethyl-4-formyl-3-hydroxyhexyl)-2,2,2-trifluoroacetamide
CID 173331248
6-amino-4-ethyl-N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)hexanamide
CID 64343468
6-amino-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)hexanamide
CID 64350135

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide?
The IUPAC name of N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide (CID 104857975) is N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide.
What is the SMILES notation for N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide?
The canonical SMILES for N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide is CC(CC(=O)NCC(F)(F)CO)CC(C)(C)C.
What is the InChIKey of N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide?
The InChIKey is VZYKDMVJMPIIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO2/c1-9(6-11(2,3)4)5-10(17)15-7-12(13,14)8-16/h9,16H,5-8H2,1-4H3,(H,15,17).
What are the key properties of N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide?
N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide has a molecular weight of 251.32 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-3-hydroxypropyl)-3,5,5-trimethylhexanamide is sourced from PubChem (CID 104857975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).