2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

C10H13F6NO4 — CID 87713637

IUPAC2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESCCCCOC(=O)NC(C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO4/c1-2-3-4-21-8(20)17-5(7(18)19)6(9(11,12)13)10(14,15)16/h5-6H,2-4H2,1H3,(H,17,20)(H,18,19)
InChIKeyUAIYMRPXMCUAER-UHFFFAOYSA-N
MW325.21 g/mol
LogP2.71
Rot. Bonds6

About 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid

2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (PubChem CID 87713637) has the molecular formula C10H13F6NO4 and a molecular weight of 325.21 g/mol. Its IUPAC name is 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.

Molecular Properties

Compound Name2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
PubChem CID87713637
Molecular FormulaC10H13F6NO4
Molecular Weight325.21 g/mol
Exact Mass325.07
IUPAC Name2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid
SMILESCCCCOC(=O)NC(C(=O)O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H13F6NO4/c1-2-3-4-21-8(20)17-5(7(18)19)6(9(11,12)13)10(14,15)16/h5-6H,2-4H2,1H3,(H,17,20)(H,18,19)
InChIKeyUAIYMRPXMCUAER-UHFFFAOYSA-N
XLogP2.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.71
H-Bond Donors ≤ 52
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 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The IUPAC name of 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid (CID 87713637) is 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid.
What is the SMILES notation for 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The canonical SMILES for 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is CCCCOC(=O)NC(C(=O)O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
The InChIKey is UAIYMRPXMCUAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6NO4/c1-2-3-4-21-8(20)17-5(7(18)19)6(9(11,12)13)10(14,15)16/h5-6H,2-4H2,1H3,(H,17,20)(H,18,19).
What are the key properties of 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid?
2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid has a molecular weight of 325.21 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxycarbonylamino)-4,4,4-trifluoro-3-(trifluoromethyl)butanoic acid is sourced from PubChem (CID 87713637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).