2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid

C12H18F3NO3 — CID 54221588

IUPAC2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid
SMILESC=C(CCCCCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-9(10(17)18)7-5-3-2-4-6-8-16-11(19)12(13,14)15/h1-8H2,(H,16,19)(H,17,18)
InChIKeyQCYPMOYPROJHRD-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.65
Rot. Bonds9

About 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid

2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid (PubChem CID 54221588) has the molecular formula C12H18F3NO3 and a molecular weight of 281.27 g/mol. Its IUPAC name is 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid.

Molecular Properties

Compound Name2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid
PubChem CID54221588
Molecular FormulaC12H18F3NO3
Molecular Weight281.27 g/mol
Exact Mass281.12
IUPAC Name2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid
SMILESC=C(CCCCCCCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C12H18F3NO3/c1-9(10(17)18)7-5-3-2-4-6-8-16-11(19)12(13,14)15/h1-8H2,(H,16,19)(H,17,18)
InChIKeyQCYPMOYPROJHRD-UHFFFAOYSA-N
XLogP2.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid?
The IUPAC name of 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid (CID 54221588) is 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid.
What is the SMILES notation for 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid?
The canonical SMILES for 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid is C=C(CCCCCCCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid?
The InChIKey is QCYPMOYPROJHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO3/c1-9(10(17)18)7-5-3-2-4-6-8-16-11(19)12(13,14)15/h1-8H2,(H,16,19)(H,17,18).
What are the key properties of 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid?
2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid has a molecular weight of 281.27 g/mol, XLogP of 2.65, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-9-[(2,2,2-trifluoroacetyl)amino]nonanoic acid is sourced from PubChem (CID 54221588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).