ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol

C21H46F3NO2 — CID 145149403

IUPACethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol
SMILESCC.CC.CCCCC(C)CNC(C)=O.CCCC[C@](C)(CO)C(F)(F)F
InChIInChI=1S/C9H19NO.C8H15F3O.2C2H6/c1-4-5-6-8(2)7-10-9(3)11;1-3-4-5-7(2,6-12)8(9,10)11;2*1-2/h8H,4-7H2,1-3H3,(H,10,11);12H,3-6H2,1-2H3;2*1-2H3/t;7-;;/m.1../s1
InChIKeyUDFSOKSYQLAXIC-YGPBBXEFSA-N
MW401.60 g/mol
LogP6.74
Rot. Bonds9

About ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol

ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol (PubChem CID 145149403) has the molecular formula C21H46F3NO2 and a molecular weight of 401.60 g/mol. Its IUPAC name is ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol.

Molecular Properties

Compound Nameethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol
PubChem CID145149403
Molecular FormulaC21H46F3NO2
Molecular Weight401.60 g/mol
Exact Mass401.35
IUPAC Nameethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol
SMILESCC.CC.CCCCC(C)CNC(C)=O.CCCC[C@](C)(CO)C(F)(F)F
InChIInChI=1S/C9H19NO.C8H15F3O.2C2H6/c1-4-5-6-8(2)7-10-9(3)11;1-3-4-5-7(2,6-12)8(9,10)11;2*1-2/h8H,4-7H2,1-3H3,(H,10,11);12H,3-6H2,1-2H3;2*1-2H3/t;7-;;/m.1../s1
InChIKeyUDFSOKSYQLAXIC-YGPBBXEFSA-N
XLogP6.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-N-(5-hydroxy-2-methylpentyl)acetamide
CID 87580737
N-[5,5,5-trifluoro-4-(hydroxymethyl)pentyl]acetamide
CID 88125185
(5R)-N-(2,2-dimethylhexyl)-5-(hydroxymethyl)-4-methyl-5-(trifluoromethyl)nonanamide
CID 126716893
N-(2,2-dimethylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol
CID 145149400
ethane;2,2,2-trifluoro-N-(6-hydroxyhexyl)acetamide
CID 176937290
2,2-difluoro-N-[[1-(hydroxymethyl)cyclopentyl]methyl]acetamide
CID 103513974
3,3,3-trifluoro-N-[2-(2-hydroxyethyl)pentyl]propanamide
CID 103725598
2,2,2-trifluoro-N-[2-(2-hydroxyethyl)pentyl]acetamide
CID 103725742
2,2,3,3-tetrafluoro-N-[2-(2-hydroxyethyl)pentyl]propanamide
CID 103820625
3,3,3-trifluoro-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103862031
2,2,2-trifluoro-N-(5-hydroxy-4-methylpentyl)acetamide
CID 103862042
4,4,4-trifluoro-N-(5-hydroxy-2,2-dimethylpentyl)butanamide
CID 103899394

Frequently Asked Questions

What is the IUPAC name of ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol?
The IUPAC name of ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol (CID 145149403) is ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol.
What is the SMILES notation for ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol?
The canonical SMILES for ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol is CC.CC.CCCCC(C)CNC(C)=O.CCCC[C@](C)(CO)C(F)(F)F.
What is the InChIKey of ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol?
The InChIKey is UDFSOKSYQLAXIC-YGPBBXEFSA-N. The full InChI is InChI=1S/C9H19NO.C8H15F3O.2C2H6/c1-4-5-6-8(2)7-10-9(3)11;1-3-4-5-7(2,6-12)8(9,10)11;2*1-2/h8H,4-7H2,1-3H3,(H,10,11);12H,3-6H2,1-2H3;2*1-2H3/t;7-;;/m.1../s1.
What are the key properties of ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol?
ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol has a molecular weight of 401.60 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(2-methylhexyl)acetamide;(2R)-2-methyl-2-(trifluoromethyl)hexan-1-ol is sourced from PubChem (CID 145149403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).