3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C16H29F3N2O2 — CID 172907302

IUPAC3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCCCCCCCCNC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H29F3N2O2/c1-5-6-7-8-9-10-11-20-13(22)12(15(2,3)4)21-14(23)16(17,18)19/h12H,5-11H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyXXGNTUBPVDAELB-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.56
Rot. Bonds9

About 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 172907302) has the molecular formula C16H29F3N2O2 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
PubChem CID172907302
Molecular FormulaC16H29F3N2O2
Molecular Weight338.41 g/mol
Exact Mass338.22
IUPAC Name3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
SMILESCCCCCCCCNC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
InChIInChI=1S/C16H29F3N2O2/c1-5-6-7-8-9-10-11-20-13(22)12(15(2,3)4)21-14(23)16(17,18)19/h12H,5-11H2,1-4H3,(H,20,22)(H,21,23)
InChIKeyXXGNTUBPVDAELB-UHFFFAOYSA-N
XLogP3.56
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
N-(4,4-dimethyltridecyl)-2,2,2-trifluoroacetamide
CID 150813708
2,2,2-trifluoro-N-[7-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-11-(undecylamino)undecyl]acetamide
CID 139942199
2,2,2-trifluoro-N-[9-[7-(octylamino)heptyl]-16-[(2,2,2-trifluoroacetyl)amino]hexadecyl]acetamide
CID 139942216
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
2-(ethylamino)-2-methyl-N-octylpropanamide
CID 113337256
2,2,3,3,4,4,5,5-octafluoro-N,N'-dioctylhexanediamide
CID 4134116
2-tert-butyl-N-dodecyl-4,4-dimethylpentanamide
CID 89331176
N-octadecyl-2-octylicosanamide
CID 154636535
2,2,3,3,4,4,5,5,6,6-decafluoro-N,N'-diheptylheptanediamide
CID 5227382
N-propyl-2-[(2,2,2-trifluoroacetyl)amino]propanamide
CID 62492310

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The IUPAC name of 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 172907302) is 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.
What is the SMILES notation for 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The canonical SMILES for 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is CCCCCCCCNC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
The InChIKey is XXGNTUBPVDAELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2O2/c1-5-6-7-8-9-10-11-20-13(22)12(15(2,3)4)21-14(23)16(17,18)19/h12H,5-11H2,1-4H3,(H,20,22)(H,21,23).
What are the key properties of 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?
3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 338.41 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-octyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 172907302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).