[1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate

C20H39F3N2O2 — CID 175519245

IUPAC[1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCNC(CCC)NOC(=O)C(F)(F)F
InChIInChI=1S/C20H39F3N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-24-18(16-4-2)25-27-19(26)20(21,22)23/h18,24-25H,3-17H2,1-2H3
InChIKeyWTWNZNRSFSMTJD-UHFFFAOYSA-N
MW396.54 g/mol
LogP6.01
Rot. Bonds18

About [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate

[1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate (PubChem CID 175519245) has the molecular formula C20H39F3N2O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate
PubChem CID175519245
Molecular FormulaC20H39F3N2O2
Molecular Weight396.54 g/mol
Exact Mass396.30
IUPAC Name[1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate
SMILESCCCCCCCCCCCCCCNC(CCC)NOC(=O)C(F)(F)F
InChIInChI=1S/C20H39F3N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-24-18(16-4-2)25-27-19(26)20(21,22)23/h18,24-25H,3-17H2,1-2H3
InChIKeyWTWNZNRSFSMTJD-UHFFFAOYSA-N
XLogP6.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.54
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tridecan-2-yl 2,2,2-trifluoroacetate
CID 536345
N-[1-(dodecylamino)propyl]-2-methylprop-2-enamide
CID 174981821
pentadecan-3-yl 2,2,2-trifluoroacetate
CID 534406
2-carbamoylnonyl 2,2,2-trifluoroacetate
CID 175385000
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
octyl 2,2,2-trifluoroacetate
CID 520219
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846
3,3-difluoro-N-hexylheptan-4-amine
CID 162571066
[(3R)-2-methyloctadecan-3-yl] 2,2,2-trifluoroacetate
CID 91012006

Frequently Asked Questions

What is the IUPAC name of [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate?
The IUPAC name of [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate (CID 175519245) is [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate?
The canonical SMILES for [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate is CCCCCCCCCCCCCCNC(CCC)NOC(=O)C(F)(F)F.
What is the InChIKey of [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate?
The InChIKey is WTWNZNRSFSMTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39F3N2O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-17-24-18(16-4-2)25-27-19(26)20(21,22)23/h18,24-25H,3-17H2,1-2H3.
What are the key properties of [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate?
[1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate has a molecular weight of 396.54 g/mol, XLogP of 6.01, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tetradecylamino)butylamino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 175519245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).