2-carbamoylnonyl 2,2,2-trifluoroacetate

C12H20F3NO3 — CID 175385000

IUPAC2-carbamoylnonyl 2,2,2-trifluoroacetate
SMILESCCCCCCCC(COC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C12H20F3NO3/c1-2-3-4-5-6-7-9(10(16)17)8-19-11(18)12(13,14)15/h9H,2-8H2,1H3,(H2,16,17)
InChIKeyISBCLGLJZGTIIJ-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.55
Rot. Bonds9

About 2-carbamoylnonyl 2,2,2-trifluoroacetate

2-carbamoylnonyl 2,2,2-trifluoroacetate (PubChem CID 175385000) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is 2-carbamoylnonyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-carbamoylnonyl 2,2,2-trifluoroacetate
PubChem CID175385000
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Name2-carbamoylnonyl 2,2,2-trifluoroacetate
SMILESCCCCCCCC(COC(=O)C(F)(F)F)C(N)=O
InChIInChI=1S/C12H20F3NO3/c1-2-3-4-5-6-7-9(10(16)17)8-19-11(18)12(13,14)15/h9H,2-8H2,1H3,(H2,16,17)
InChIKeyISBCLGLJZGTIIJ-UHFFFAOYSA-N
XLogP2.55
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-hexyloctanamide
CID 87302701
2-octyldecanamide
CID 19104479
2-dodecylnonadecanamide
CID 175503182
(2,2,2-trifluoroacetyl) 2-carbamoyloctanoate
CID 174894605
2-butyltetradecanamide
CID 57191211
2-butyldodecanamide
CID 88685822
ethene;2-hexadecyloctadecanamide
CID 87836706
2,9-dibutyldecanediamide
CID 141080467
octyl 2,2,2-trifluoroacetate
CID 520219
tricosyl 2,2,2-trifluoroacetate
CID 14574257
tetracosyl 2,2,2-trifluoroacetate
CID 91692950
azane;2-ethyldodecanamide
CID 174462460

Frequently Asked Questions

What is the IUPAC name of 2-carbamoylnonyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-carbamoylnonyl 2,2,2-trifluoroacetate (CID 175385000) is 2-carbamoylnonyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-carbamoylnonyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-carbamoylnonyl 2,2,2-trifluoroacetate is CCCCCCCC(COC(=O)C(F)(F)F)C(N)=O.
What is the InChIKey of 2-carbamoylnonyl 2,2,2-trifluoroacetate?
The InChIKey is ISBCLGLJZGTIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-2-3-4-5-6-7-9(10(16)17)8-19-11(18)12(13,14)15/h9H,2-8H2,1H3,(H2,16,17).
What are the key properties of 2-carbamoylnonyl 2,2,2-trifluoroacetate?
2-carbamoylnonyl 2,2,2-trifluoroacetate has a molecular weight of 283.29 g/mol, XLogP of 2.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoylnonyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 175385000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).