4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid

C15H28F3NO2 — CID 88587797

IUPAC4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid
SMILESCCCCCCCCCC(C)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C15H28F3NO2/c1-3-4-5-6-7-8-9-10-12(2)19-13(11-14(20)21)15(16,17)18/h12-13,19H,3-11H2,1-2H3,(H,20,21)
InChIKeyUIDGAOQKNQIZLH-UHFFFAOYSA-N
MW311.39 g/mol
LogP4.51
Rot. Bonds12

About 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid

4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid (PubChem CID 88587797) has the molecular formula C15H28F3NO2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid
PubChem CID88587797
Molecular FormulaC15H28F3NO2
Molecular Weight311.39 g/mol
Exact Mass311.21
IUPAC Name4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid
SMILESCCCCCCCCCC(C)NC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C15H28F3NO2/c1-3-4-5-6-7-8-9-10-12(2)19-13(11-14(20)21)15(16,17)18/h12-13,19H,3-11H2,1-2H3,(H,20,21)
InChIKeyUIDGAOQKNQIZLH-UHFFFAOYSA-N
XLogP4.51
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.51
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

beta-Alanine, N-dodecyl-
CID 15099
Dapabutan
CID 65586
Capraminopropionic acid
CID 284199
3-(Cyclohexylamino)butanoic acid
CID 13200145
3-(Octylamino)butanoic acid
CID 13859968
r-3-(2-Heptylamino)-propionic acid
CID 23591248
N-Octyl-beta-alanine
CID 13765821
2,4,4-Trifluoro-3-(hexylamino)butanoic acid
CID 20479072
4,4,4-Trifluoro-3-(propan-2-ylamino)butanoic acid
CID 58866302
3-(Cycloundecylamino)-4,4,4-trifluorobutanoic acid
CID 71228221
3-(Cyclohexylamino)-2,2-difluoropropanoic acid
CID 123383254
4,4,4-Trifluoro-3-(3-methylpentylamino)butanoic acid
CID 143432513

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid (CID 88587797) is 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid is CCCCCCCCCC(C)NC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid?
The InChIKey is UIDGAOQKNQIZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3NO2/c1-3-4-5-6-7-8-9-10-12(2)19-13(11-14(20)21)15(16,17)18/h12-13,19H,3-11H2,1-2H3,(H,20,21).
What are the key properties of 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid?
4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid has a molecular weight of 311.39 g/mol, XLogP of 4.51, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(undecan-2-ylamino)butanoic acid is sourced from PubChem (CID 88587797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).