12-[bis(trifluoromethyl)amino]dodecanoic acid

C14H23F6NO2 — CID 59366543

IUPAC12-[bis(trifluoromethyl)amino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23F6NO2/c15-13(16,17)21(14(18,19)20)11-9-7-5-3-1-2-4-6-8-10-12(22)23/h1-11H2,(H,22,23)
InChIKeyTVSXLNHPODXAMB-UHFFFAOYSA-N
MW351.33 g/mol
LogP5.31
Rot. Bonds12

About 12-[bis(trifluoromethyl)amino]dodecanoic acid

12-[bis(trifluoromethyl)amino]dodecanoic acid (PubChem CID 59366543) has the molecular formula C14H23F6NO2 and a molecular weight of 351.33 g/mol. Its IUPAC name is 12-[bis(trifluoromethyl)amino]dodecanoic acid.

Molecular Properties

Compound Name12-[bis(trifluoromethyl)amino]dodecanoic acid
PubChem CID59366543
Molecular FormulaC14H23F6NO2
Molecular Weight351.33 g/mol
Exact Mass351.16
IUPAC Name12-[bis(trifluoromethyl)amino]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCN(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H23F6NO2/c15-13(16,17)21(14(18,19)20)11-9-7-5-3-1-2-4-6-8-10-12(22)23/h1-11H2,(H,22,23)
InChIKeyTVSXLNHPODXAMB-UHFFFAOYSA-N
XLogP5.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.33
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-Diethylethanaminium heptadecafluorononanoate
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1-undecanaminium, n-(5-carboxypentyl)-n,n-dimethyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-, hydroxide, inner salt
CID 3073042
Undecanoic acid, 11-(dimethylamino)-
CID 10585511
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CID 20227051
(1-Carboxy-2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)-trimethylazanium
CID 23104846
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-Pentadecafluorooctanoate;tetrabutylazanium
CID 23292636
Dibutyl(dipropyl)azanium;2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 23292638
8-(Dimethylamino)-9,9,9-trifluoro-8-(trifluoromethyl)nonanoic acid
CID 59927994
6-[Bis(trifluoromethyl)amino]hexanoic acid
CID 59928022
7-(Dimethylamino)-9,9,9-trifluoro-8,8-bis(trifluoromethyl)nonanoic acid
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Frequently Asked Questions

What is the IUPAC name of 12-[bis(trifluoromethyl)amino]dodecanoic acid?
The IUPAC name of 12-[bis(trifluoromethyl)amino]dodecanoic acid (CID 59366543) is 12-[bis(trifluoromethyl)amino]dodecanoic acid.
What is the SMILES notation for 12-[bis(trifluoromethyl)amino]dodecanoic acid?
The canonical SMILES for 12-[bis(trifluoromethyl)amino]dodecanoic acid is O=C(O)CCCCCCCCCCCN(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 12-[bis(trifluoromethyl)amino]dodecanoic acid?
The InChIKey is TVSXLNHPODXAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F6NO2/c15-13(16,17)21(14(18,19)20)11-9-7-5-3-1-2-4-6-8-10-12(22)23/h1-11H2,(H,22,23).
What are the key properties of 12-[bis(trifluoromethyl)amino]dodecanoic acid?
12-[bis(trifluoromethyl)amino]dodecanoic acid has a molecular weight of 351.33 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[bis(trifluoromethyl)amino]dodecanoic acid is sourced from PubChem (CID 59366543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).