butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate

C10H16F3NO3 — CID 602653

IUPACbutan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-7(2)17-8(15)5-4-6-14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyXPKGQHRULBLKSW-UHFFFAOYSA-N
MW255.24 g/mol
LogP1.79
Rot. Bonds6

About butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate

butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate (PubChem CID 602653) has the molecular formula C10H16F3NO3 and a molecular weight of 255.24 g/mol. Its IUPAC name is butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate.

Molecular Properties

Compound Namebutan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
PubChem CID602653
Molecular FormulaC10H16F3NO3
Molecular Weight255.24 g/mol
Exact Mass255.11
IUPAC Namebutan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
SMILESCCC(C)OC(=O)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C10H16F3NO3/c1-3-7(2)17-8(15)5-4-6-14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyXPKGQHRULBLKSW-UHFFFAOYSA-N
XLogP1.79
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.24
LogP ≤ 51.79
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 butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The IUPAC name of butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate (CID 602653) is butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate.
What is the SMILES notation for butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The canonical SMILES for butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate is CCC(C)OC(=O)CCCNC(=O)C(F)(F)F.
What is the InChIKey of butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
The InChIKey is XPKGQHRULBLKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F3NO3/c1-3-7(2)17-8(15)5-4-6-14-9(16)10(11,12)13/h7H,3-6H2,1-2H3,(H,14,16).
What are the key properties of butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate?
butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate has a molecular weight of 255.24 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 4-[(2,2,2-trifluoroacetyl)amino]butanoate is sourced from PubChem (CID 602653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).