[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium

C8H14F3N2O3+ — CID 146941197

IUPAC[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium
SMILESCOC(=O)NC(C([NH3+])=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-7(2,8(9,10)11)4(5(12)14)13-6(15)16-3/h4H,1-3H3,(H2,12,14)(H,13,15)/p+1
InChIKeyAGXGFYAVSOROFQ-UHFFFAOYSA-O
MW243.20 g/mol
LogP0.07
Rot. Bonds3

About [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium

[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium (PubChem CID 146941197) has the molecular formula C8H14F3N2O3+ and a molecular weight of 243.20 g/mol. Its IUPAC name is [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium.

Molecular Properties

Compound Name[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium
PubChem CID146941197
Molecular FormulaC8H14F3N2O3+
Molecular Weight243.20 g/mol
Exact Mass243.10
IUPAC Name[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium
SMILESCOC(=O)NC(C([NH3+])=O)C(C)(C)C(F)(F)F
InChIInChI=1S/C8H13F3N2O3/c1-7(2,8(9,10)11)4(5(12)14)13-6(15)16-3/h4H,1-3H3,(H2,12,14)(H,13,15)/p+1
InChIKeyAGXGFYAVSOROFQ-UHFFFAOYSA-O
XLogP0.07
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.20
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium?
The IUPAC name of [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium (CID 146941197) is [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium.
What is the SMILES notation for [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium?
The canonical SMILES for [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium is COC(=O)NC(C([NH3+])=O)C(C)(C)C(F)(F)F.
What is the InChIKey of [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium?
The InChIKey is AGXGFYAVSOROFQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H13F3N2O3/c1-7(2,8(9,10)11)4(5(12)14)13-6(15)16-3/h4H,1-3H3,(H2,12,14)(H,13,15)/p+1.
What are the key properties of [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium?
[4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium has a molecular weight of 243.20 g/mol, XLogP of 0.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4,4-trifluoro-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]azanium is sourced from PubChem (CID 146941197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).