2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate

C14H24F3NO3 — CID 102452363

IUPAC2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate
SMILESCCCCCCCC(=O)NC(C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H24F3NO3/c1-4-5-6-7-8-9-11(19)18-13(2,3)12(20)21-10-14(15,16)17/h4-10H2,1-3H3,(H,18,19)
InChIKeyDVTRLYZSIHTDFS-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.35
Rot. Bonds9

About 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate

2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate (PubChem CID 102452363) has the molecular formula C14H24F3NO3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate
PubChem CID102452363
Molecular FormulaC14H24F3NO3
Molecular Weight311.34 g/mol
Exact Mass311.17
IUPAC Name2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate
SMILESCCCCCCCC(=O)NC(C)(C)C(=O)OCC(F)(F)F
InChIInChI=1S/C14H24F3NO3/c1-4-5-6-7-8-9-11(19)18-13(2,3)12(20)21-10-14(15,16)17/h4-10H2,1-3H3,(H,18,19)
InChIKeyDVTRLYZSIHTDFS-UHFFFAOYSA-N
XLogP3.35
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoroethyl icosanoate
CID 91691512
2,2,2-trifluoroethyl octanoate
CID 14590003
ethane;2,2,2-trifluoroethyl tetradecanoate
CID 153334171
N-(2-hydroxypropan-2-yl)heptanamide
CID 139307065
hexyl 2,2-dimethylbutanoate;2,2,2-trifluoroethyl 2,2-dimethylbutanoate
CID 91600817
N-[3-(aminomethyl)pentan-3-yl]octanamide
CID 63767635
N-(1-hydroxy-2-methylpropan-2-yl)dodecanamide
CID 13410459
N-(3-methylpentan-3-yl)hexanamide
CID 90883485
N-(1-amino-3-methylpentan-3-yl)nonanamide
CID 106164392
N-(1-amino-2,3-dimethylbutan-2-yl)decanamide
CID 115310393
N-(1-amino-2,3-dimethylbutan-2-yl)octanamide
CID 81486540
[3-(4-aminobutanoyloxy)-2-(4-aminobutanoyloxymethyl)-2-(decanoylamino)propyl] 4-aminobutanoate;2,2,2-trifluoroacetic acid
CID 25269776

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate (CID 102452363) is 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate is CCCCCCCC(=O)NC(C)(C)C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate?
The InChIKey is DVTRLYZSIHTDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3NO3/c1-4-5-6-7-8-9-11(19)18-13(2,3)12(20)21-10-14(15,16)17/h4-10H2,1-3H3,(H,18,19).
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate?
2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate has a molecular weight of 311.34 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methyl-2-(octanoylamino)propanoate is sourced from PubChem (CID 102452363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).