2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

C9H14F3NO2 — CID 140847076

IUPAC2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCCCC(=O)C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-3-4-7(14)6(2)8(15)13-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyCKYXNAUCSGCQFA-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.67
Rot. Bonds5

About 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide

2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (PubChem CID 140847076) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
PubChem CID140847076
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Name2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide
SMILESCCCC(=O)C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-3-4-7(14)6(2)8(15)13-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15)
InChIKeyCKYXNAUCSGCQFA-UHFFFAOYSA-N
XLogP1.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2,2,2-trifluoroethyl)propanamide
CID 24690825
[1-oxo-1-(2,2,2-trifluoroethylamino)butan-2-yl]azanium chloride
CID 90216700
2-ethyl-3-methyl-N-(2,2,2-trifluoroethyl)pentanamide
CID 89141345
2-chloro-N-(2,2,2-trifluoroethyl)butanamide
CID 90734304
2-amino-N-(2,2,2-trifluoroethyl)butanamide;hydrochloride
CID 122359947
(2S,3S)-3-amino-2-hydroxy-N-(2,2,2-trifluoroethyl)hexanamide
CID 86762421
2-(3-ethylpentan-2-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 113233685
(E)-2-methyl-N-(2,2,2-trifluoroethyl)pent-3-enamide
CID 126747436
N-(2,2,2-trifluoroethyl)pent-1-en-2-amine
CID 170178484
(2R)-2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 94069814
2-[[2-(methylamino)-2-oxoethyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115574816
2-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115571452

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The IUPAC name of 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide (CID 140847076) is 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide.
What is the SMILES notation for 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The canonical SMILES for 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is CCCC(=O)C(C)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
The InChIKey is CKYXNAUCSGCQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-3-4-7(14)6(2)8(15)13-5-9(10,11)12/h6H,3-5H2,1-2H3,(H,13,15).
What are the key properties of 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide?
2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide has a molecular weight of 225.21 g/mol, XLogP of 1.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-(2,2,2-trifluoroethyl)hexanamide is sourced from PubChem (CID 140847076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).