6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid

C25H47F3N2O2 — CID 177345501

IUPAC6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid
SMILESCCCCCC/C=C\CCCCCCCCCC(NC(CCCCN)C(=O)O)C(F)(F)F
InChIInChI=1S/C25H47F3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(25(26,27)28)30-22(24(31)32)19-17-18-21-29/h7-8,22-23,30H,2-6,9-21,29H2,1H3,(H,31,32)/b8-7-
InChIKeyYSSXMKNVSHMQEB-FPLPWBNLSA-N
MW464.66 g/mol
LogP7.13
Rot. Bonds22

About 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid

6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid (PubChem CID 177345501) has the molecular formula C25H47F3N2O2 and a molecular weight of 464.66 g/mol. Its IUPAC name is 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid
PubChem CID177345501
Molecular FormulaC25H47F3N2O2
Molecular Weight464.66 g/mol
Exact Mass464.36
IUPAC Name6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid
SMILESCCCCCC/C=C\CCCCCCCCCC(NC(CCCCN)C(=O)O)C(F)(F)F
InChIInChI=1S/C25H47F3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(25(26,27)28)30-22(24(31)32)19-17-18-21-29/h7-8,22-23,30H,2-6,9-21,29H2,1H3,(H,31,32)/b8-7-
InChIKeyYSSXMKNVSHMQEB-FPLPWBNLSA-N
XLogP7.13
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.66
LogP ≤ 57.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid?
The IUPAC name of 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid (CID 177345501) is 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid?
The canonical SMILES for 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid is CCCCCC/C=C\CCCCCCCCCC(NC(CCCCN)C(=O)O)C(F)(F)F.
What is the InChIKey of 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid?
The InChIKey is YSSXMKNVSHMQEB-FPLPWBNLSA-N. The full InChI is InChI=1S/C25H47F3N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(25(26,27)28)30-22(24(31)32)19-17-18-21-29/h7-8,22-23,30H,2-6,9-21,29H2,1H3,(H,31,32)/b8-7-.
What are the key properties of 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid?
6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid has a molecular weight of 464.66 g/mol, XLogP of 7.13, 22 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[[(Z)-1,1,1-trifluorononadec-12-en-2-yl]amino]hexanoic acid is sourced from PubChem (CID 177345501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).