4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate

C16H27F4NO3 — CID 158648602

IUPAC4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
SMILESCCC(NC(=O)C(C)(C)CC)C(F)(F)C(=O)OCCCC(C)(F)F
InChIInChI=1S/C16H27F4NO3/c1-6-11(21-12(22)14(3,4)7-2)16(19,20)13(23)24-10-8-9-15(5,17)18/h11H,6-10H2,1-5H3,(H,21,22)
InChIKeyMFUODDCLWMCUOK-UHFFFAOYSA-N
MW357.39 g/mol
LogP3.93
Rot. Bonds10

About 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate

4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate (PubChem CID 158648602) has the molecular formula C16H27F4NO3 and a molecular weight of 357.39 g/mol. Its IUPAC name is 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate.

Molecular Properties

Compound Name4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
PubChem CID158648602
Molecular FormulaC16H27F4NO3
Molecular Weight357.39 g/mol
Exact Mass357.19
IUPAC Name4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate
SMILESCCC(NC(=O)C(C)(C)CC)C(F)(F)C(=O)OCCCC(C)(F)F
InChIInChI=1S/C16H27F4NO3/c1-6-11(21-12(22)14(3,4)7-2)16(19,20)13(23)24-10-8-9-15(5,17)18/h11H,6-10H2,1-5H3,(H,21,22)
InChIKeyMFUODDCLWMCUOK-UHFFFAOYSA-N
XLogP3.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 53.93
H-Bond Donors ≤ 51
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 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
The IUPAC name of 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate (CID 158648602) is 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate.
What is the SMILES notation for 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
The canonical SMILES for 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate is CCC(NC(=O)C(C)(C)CC)C(F)(F)C(=O)OCCCC(C)(F)F.
What is the InChIKey of 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
The InChIKey is MFUODDCLWMCUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F4NO3/c1-6-11(21-12(22)14(3,4)7-2)16(19,20)13(23)24-10-8-9-15(5,17)18/h11H,6-10H2,1-5H3,(H,21,22).
What are the key properties of 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate?
4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate has a molecular weight of 357.39 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoropentyl 3-(2,2-dimethylbutanoylamino)-2,2-difluoropentanoate is sourced from PubChem (CID 158648602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).