3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide

C12H17F6NO2 — CID 103310171

IUPAC3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide
SMILESCC1CCCC(CO)(NC(=O)C(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H17F6NO2/c1-7-3-2-4-10(5-7,6-20)19-9(21)8(11(13,14)15)12(16,17)18/h7-8,20H,2-6H2,1H3,(H,19,21)
InChIKeyWNMCVPGBJCAVQF-UHFFFAOYSA-N
MW321.26 g/mol
LogP2.78
Rot. Bonds3

About 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide

3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide (PubChem CID 103310171) has the molecular formula C12H17F6NO2 and a molecular weight of 321.26 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide
PubChem CID103310171
Molecular FormulaC12H17F6NO2
Molecular Weight321.26 g/mol
Exact Mass321.12
IUPAC Name3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide
SMILESCC1CCCC(CO)(NC(=O)C(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C12H17F6NO2/c1-7-3-2-4-10(5-7,6-20)19-9(21)8(11(13,14)15)12(16,17)18/h7-8,20H,2-6H2,1H3,(H,19,21)
InChIKeyWNMCVPGBJCAVQF-UHFFFAOYSA-N
XLogP2.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.26
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide (CID 103310171) is 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide is CC1CCCC(CO)(NC(=O)C(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide?
The InChIKey is WNMCVPGBJCAVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F6NO2/c1-7-3-2-4-10(5-7,6-20)19-9(21)8(11(13,14)15)12(16,17)18/h7-8,20H,2-6H2,1H3,(H,19,21).
What are the key properties of 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide?
3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide has a molecular weight of 321.26 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-(trifluoromethyl)propanamide is sourced from PubChem (CID 103310171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).