butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate

C14H20F6N2O4 — CID 601872

IUPACbutan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCC(C)OC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C14H20F6N2O4/c1-3-8(2)26-10(23)9(22-12(25)14(18,19)20)6-4-5-7-21-11(24)13(15,16)17/h8-9H,3-7H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyGMRJOFDBAITSSM-UHFFFAOYSA-N
MW394.31 g/mol
LogP2.22
Rot. Bonds9

About butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate

butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate (PubChem CID 601872) has the molecular formula C14H20F6N2O4 and a molecular weight of 394.31 g/mol. Its IUPAC name is butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate.

Molecular Properties

Compound Namebutan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
PubChem CID601872
Molecular FormulaC14H20F6N2O4
Molecular Weight394.31 g/mol
Exact Mass394.13
IUPAC Namebutan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate
SMILESCCC(C)OC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F
InChIInChI=1S/C14H20F6N2O4/c1-3-8(2)26-10(23)9(22-12(25)14(18,19)20)6-4-5-7-21-11(24)13(15,16)17/h8-9H,3-7H2,1-2H3,(H,21,24)(H,22,25)
InChIKeyGMRJOFDBAITSSM-UHFFFAOYSA-N
XLogP2.22
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The IUPAC name of butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate (CID 601872) is butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate.
What is the SMILES notation for butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The canonical SMILES for butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate is CCC(C)OC(=O)C(CCCCNC(=O)C(F)(F)F)NC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
The InChIKey is GMRJOFDBAITSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F6N2O4/c1-3-8(2)26-10(23)9(22-12(25)14(18,19)20)6-4-5-7-21-11(24)13(15,16)17/h8-9H,3-7H2,1-2H3,(H,21,24)(H,22,25).
What are the key properties of butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate?
butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate has a molecular weight of 394.31 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2,6-bis[(2,2,2-trifluoroacetyl)amino]hexanoate is sourced from PubChem (CID 601872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).