2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one

C16H30F3NO — CID 116593074

IUPAC2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one
SMILESCCCCCCCCCCCCC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C16H30F3NO/c1-3-4-5-6-7-8-9-10-11-12-13-14(21)15(2,20)16(17,18)19/h3-13,20H2,1-2H3
InChIKeyCOPXOVGJIFHBIR-UHFFFAOYSA-N
MW309.42 g/mol
LogP5.15
Rot. Bonds12

About 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one

2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one (PubChem CID 116593074) has the molecular formula C16H30F3NO and a molecular weight of 309.42 g/mol. Its IUPAC name is 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one.

Molecular Properties

Compound Name2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one
PubChem CID116593074
Molecular FormulaC16H30F3NO
Molecular Weight309.42 g/mol
Exact Mass309.23
IUPAC Name2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one
SMILESCCCCCCCCCCCCC(=O)C(C)(N)C(F)(F)F
InChIInChI=1S/C16H30F3NO/c1-3-4-5-6-7-8-9-10-11-12-13-14(21)15(2,20)16(17,18)19/h3-13,20H2,1-2H3
InChIKeyCOPXOVGJIFHBIR-UHFFFAOYSA-N
XLogP5.15
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.42
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-2-methylpentadecan-3-one
CID 116560229
2-fluoro-2-methyldecan-3-one
CID 14645302
2-amino-2-methyloctadecan-3-one
CID 175961283
11-amino-11-decanoylhenicosane-10,12-dione;hydrofluoride
CID 173393402
3-amino-3-methylhexadecan-4-one
CID 116590430
3-amino-3-methylnonan-4-one
CID 116590428
2-amino-1,1,1,6,6,6-hexafluoro-2-methylhexan-3-one
CID 116593115
2-amino-1,1,1-trifluoro-2,6,6-trimethylheptan-3-one
CID 116592893
2,2-dimethyl-3-oxoundecanamide
CID 139713201
2-amino-3,3,3-trifluoro-2-methyl-N-pentylpropanamide
CID 79796676
2-amino-N,N-dibutyl-3,3,3-trifluoro-2-methylpropanamide
CID 79796610
3,3-diamino-4-oxononadecanoic acid
CID 118609165

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one?
The IUPAC name of 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one (CID 116593074) is 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one.
What is the SMILES notation for 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one?
The canonical SMILES for 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one is CCCCCCCCCCCCC(=O)C(C)(N)C(F)(F)F.
What is the InChIKey of 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one?
The InChIKey is COPXOVGJIFHBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3NO/c1-3-4-5-6-7-8-9-10-11-12-13-14(21)15(2,20)16(17,18)19/h3-13,20H2,1-2H3.
What are the key properties of 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one?
2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one has a molecular weight of 309.42 g/mol, XLogP of 5.15, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,1,1-trifluoro-2-methylpentadecan-3-one is sourced from PubChem (CID 116593074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).