4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide

C9H13F6NO3 — CID 139414640

IUPAC4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESC[C@@H](NC(=O)CC(C)(O)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H13F6NO3/c1-5(19-4-8(10,11)12)16-6(17)3-7(2,18)9(13,14)15/h5,18H,3-4H2,1-2H3,(H,16,17)/t5-,7?/m0/s1
InChIKeyWJQIKEVUIQZQEX-DSEUIKHZSA-N
MW297.20 g/mol
LogP1.73
Rot. Bonds5

About 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide

4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide (PubChem CID 139414640) has the molecular formula C9H13F6NO3 and a molecular weight of 297.20 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide
PubChem CID139414640
Molecular FormulaC9H13F6NO3
Molecular Weight297.20 g/mol
Exact Mass297.08
IUPAC Name4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESC[C@@H](NC(=O)CC(C)(O)C(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C9H13F6NO3/c1-5(19-4-8(10,11)12)16-6(17)3-7(2,18)9(13,14)15/h5,18H,3-4H2,1-2H3,(H,16,17)/t5-,7?/m0/s1
InChIKeyWJQIKEVUIQZQEX-DSEUIKHZSA-N
XLogP1.73
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide (CID 139414640) is 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide is C[C@@H](NC(=O)CC(C)(O)C(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The InChIKey is WJQIKEVUIQZQEX-DSEUIKHZSA-N. The full InChI is InChI=1S/C9H13F6NO3/c1-5(19-4-8(10,11)12)16-6(17)3-7(2,18)9(13,14)15/h5,18H,3-4H2,1-2H3,(H,16,17)/t5-,7?/m0/s1.
What are the key properties of 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide?
4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide has a molecular weight of 297.20 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide is sourced from PubChem (CID 139414640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).