3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid

C8H12F3NO4 — CID 175596000

IUPAC3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid
SMILESCOC(=O)NC(F)(C(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-7(2,5(13)14)8(11,4(9)10)12-6(15)16-3/h4H,1-3H3,(H,12,15)(H,13,14)
InChIKeyFLRDUEHMWVKKRP-UHFFFAOYSA-N
MW243.18 g/mol
LogP1.38
Rot. Bonds4

About 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid

3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid (PubChem CID 175596000) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid
PubChem CID175596000
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid
SMILESCOC(=O)NC(F)(C(F)F)C(C)(C)C(=O)O
InChIInChI=1S/C8H12F3NO4/c1-7(2,5(13)14)8(11,4(9)10)12-6(15)16-3/h4H,1-3H3,(H,12,15)(H,13,14)
InChIKeyFLRDUEHMWVKKRP-UHFFFAOYSA-N
XLogP1.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid?
The IUPAC name of 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid (CID 175596000) is 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid.
What is the SMILES notation for 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid?
The canonical SMILES for 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid is COC(=O)NC(F)(C(F)F)C(C)(C)C(=O)O.
What is the InChIKey of 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid?
The InChIKey is FLRDUEHMWVKKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO4/c1-7(2,5(13)14)8(11,4(9)10)12-6(15)16-3/h4H,1-3H3,(H,12,15)(H,13,14).
What are the key properties of 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid?
3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid has a molecular weight of 243.18 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trifluoro-3-(methoxycarbonylamino)-2,2-dimethylbutanoic acid is sourced from PubChem (CID 175596000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).