nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate

C21H27F6NO3 — CID 91737872

IUPACnonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C21H27F6NO3/c1-3-4-5-6-7-8-9-12-31-19(30)14(2)28-18(29)16-13-15(20(22,23)24)10-11-17(16)21(25,26)27/h10-11,13-14H,3-9,12H2,1-2H3,(H,28,29)
InChIKeyBNFUMRVSGIUGBI-UHFFFAOYSA-N
MW455.44 g/mol
LogP6.14
Rot. Bonds11

About nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate

nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate (PubChem CID 91737872) has the molecular formula C21H27F6NO3 and a molecular weight of 455.44 g/mol. Its IUPAC name is nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate.

Molecular Properties

Compound Namenonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate
PubChem CID91737872
Molecular FormulaC21H27F6NO3
Molecular Weight455.44 g/mol
Exact Mass455.19
IUPAC Namenonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate
SMILESCCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIInChI=1S/C21H27F6NO3/c1-3-4-5-6-7-8-9-12-31-19(30)14(2)28-18(29)16-13-15(20(22,23)24)10-11-17(16)21(25,26)27/h10-11,13-14H,3-9,12H2,1-2H3,(H,28,29)
InChIKeyBNFUMRVSGIUGBI-UHFFFAOYSA-N
XLogP6.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 56.14
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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Frequently Asked Questions

What is the IUPAC name of nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
The IUPAC name of nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate (CID 91737872) is nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate.
What is the SMILES notation for nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
The canonical SMILES for nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate is CCCCCCCCCOC(=O)C(C)NC(=O)c1cc(C(F)(F)F)ccc1C(F)(F)F.
What is the InChIKey of nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
The InChIKey is BNFUMRVSGIUGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F6NO3/c1-3-4-5-6-7-8-9-12-31-19(30)14(2)28-18(29)16-13-15(20(22,23)24)10-11-17(16)21(25,26)27/h10-11,13-14H,3-9,12H2,1-2H3,(H,28,29).
What are the key properties of nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate?
nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate has a molecular weight of 455.44 g/mol, XLogP of 6.14, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl 2-[[2,5-bis(trifluoromethyl)benzoyl]amino]propanoate is sourced from PubChem (CID 91737872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).