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

C9H13F6NO3 — CID 139433920

IUPAC2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESC[C@@H](NC(=O)C(F)C(C)(O)C(F)F)OCC(F)(F)F
InChIInChI=1S/C9H13F6NO3/c1-4(19-3-9(13,14)15)16-6(17)5(10)8(2,18)7(11)12/h4-5,7,18H,3H2,1-2H3,(H,16,17)/t4-,5?,8?/m0/s1
InChIKeyPAIQYRMQBBGNDZ-ZHBRMIHBSA-N
MW297.20 g/mol
LogP1.38
Rot. Bonds6

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

2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide (PubChem CID 139433920) has the molecular formula C9H13F6NO3 and a molecular weight of 297.20 g/mol. Its IUPAC name is 2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide.

Molecular Properties

Compound Name2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide
PubChem CID139433920
Molecular FormulaC9H13F6NO3
Molecular Weight297.20 g/mol
Exact Mass297.08
IUPAC Name2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide
SMILESC[C@@H](NC(=O)C(F)C(C)(O)C(F)F)OCC(F)(F)F
InChIInChI=1S/C9H13F6NO3/c1-4(19-3-9(13,14)15)16-6(17)5(10)8(2,18)7(11)12/h4-5,7,18H,3H2,1-2H3,(H,16,17)/t4-,5?,8?/m0/s1
InChIKeyPAIQYRMQBBGNDZ-ZHBRMIHBSA-N
XLogP1.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.38
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 2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The IUPAC name of 2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide (CID 139433920) is 2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide.
What is the SMILES notation for 2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The canonical SMILES for 2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide is C[C@@H](NC(=O)C(F)C(C)(O)C(F)F)OCC(F)(F)F.
What is the InChIKey of 2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide?
The InChIKey is PAIQYRMQBBGNDZ-ZHBRMIHBSA-N. The full InChI is InChI=1S/C9H13F6NO3/c1-4(19-3-9(13,14)15)16-6(17)5(10)8(2,18)7(11)12/h4-5,7,18H,3H2,1-2H3,(H,16,17)/t4-,5?,8?/m0/s1.
What are the key properties of 2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide?
2,4,4-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 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-trifluoro-3-hydroxy-3-methyl-N-[(1S)-1-(2,2,2-trifluoroethoxy)ethyl]butanamide is sourced from PubChem (CID 139433920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).