3-aminodecyl 2,2,2-trifluoroacetate

C12H22F3NO2 — CID 166756975

IUPAC3-aminodecyl 2,2,2-trifluoroacetate
SMILESCCCCCCCC(N)CCOC(=O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-2-3-4-5-6-7-10(16)8-9-18-11(17)12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyGEFMSUMBGIMRIU-UHFFFAOYSA-N
MW269.31 g/mol
LogP3.17
Rot. Bonds9

About 3-aminodecyl 2,2,2-trifluoroacetate

3-aminodecyl 2,2,2-trifluoroacetate (PubChem CID 166756975) has the molecular formula C12H22F3NO2 and a molecular weight of 269.31 g/mol. Its IUPAC name is 3-aminodecyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-aminodecyl 2,2,2-trifluoroacetate
PubChem CID166756975
Molecular FormulaC12H22F3NO2
Molecular Weight269.31 g/mol
Exact Mass269.16
IUPAC Name3-aminodecyl 2,2,2-trifluoroacetate
SMILESCCCCCCCC(N)CCOC(=O)C(F)(F)F
InChIInChI=1S/C12H22F3NO2/c1-2-3-4-5-6-7-10(16)8-9-18-11(17)12(13,14)15/h10H,2-9,16H2,1H3
InChIKeyGEFMSUMBGIMRIU-UHFFFAOYSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.31
LogP ≤ 53.17
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

[(2S,3R)-2-aminooctadecan-3-yl] 2,2,2-trifluoroacetate
CID 10199866
3-Aminohexyl 2,2,2-trifluoroacetate
CID 57114674
4,7-Diaminoheptyl 2,2,3,3,3-pentafluoropropanoate
CID 87299929
4,7-Diaminoheptyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 87300323
4,7-Diaminoheptyl 2,2,2-trifluoroacetate
CID 87766230
[(5R)-5-aminohexyl] 2,2,2-trifluoroacetate
CID 88924333
1-Aminooctyl 2,2,2-trifluoroacetate
CID 92035733
2,2-Difluoro-3-aminododecanoic acid methyl ester
CID 101045440
5-Aminohexyl 2,2,2-trifluoroacetate
CID 123153600
2-Aminononyl 2,2,2-trifluoroacetate
CID 154996435
6-Aminoheptyl 2,2,2-trifluoroacetate
CID 156220299
3-Octadecoxypropan-1-amine;2,2,2-trifluoroacetic acid
CID 173340090

Frequently Asked Questions

What is the IUPAC name of 3-aminodecyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-aminodecyl 2,2,2-trifluoroacetate (CID 166756975) is 3-aminodecyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-aminodecyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-aminodecyl 2,2,2-trifluoroacetate is CCCCCCCC(N)CCOC(=O)C(F)(F)F.
What is the InChIKey of 3-aminodecyl 2,2,2-trifluoroacetate?
The InChIKey is GEFMSUMBGIMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3NO2/c1-2-3-4-5-6-7-10(16)8-9-18-11(17)12(13,14)15/h10H,2-9,16H2,1H3.
What are the key properties of 3-aminodecyl 2,2,2-trifluoroacetate?
3-aminodecyl 2,2,2-trifluoroacetate has a molecular weight of 269.31 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminodecyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 166756975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).