3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate

C15H25F4NO3 — CID 158075295

IUPAC3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate
SMILESCCC(C)(C)C(=O)NCCC(=O)OCCC(F)(F)CC(C)(F)F
InChIInChI=1S/C15H25F4NO3/c1-5-13(2,3)12(22)20-8-6-11(21)23-9-7-15(18,19)10-14(4,16)17/h5-10H2,1-4H3,(H,20,22)
InChIKeyNFSVYDMJDJVSCZ-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.54
Rot. Bonds10

About 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate

3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate (PubChem CID 158075295) has the molecular formula C15H25F4NO3 and a molecular weight of 343.36 g/mol. Its IUPAC name is 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate.

Molecular Properties

Compound Name3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate
PubChem CID158075295
Molecular FormulaC15H25F4NO3
Molecular Weight343.36 g/mol
Exact Mass343.18
IUPAC Name3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate
SMILESCCC(C)(C)C(=O)NCCC(=O)OCCC(F)(F)CC(C)(F)F
InChIInChI=1S/C15H25F4NO3/c1-5-13(2,3)12(22)20-8-6-11(21)23-9-7-15(18,19)10-14(4,16)17/h5-10H2,1-4H3,(H,20,22)
InChIKeyNFSVYDMJDJVSCZ-UHFFFAOYSA-N
XLogP3.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate?
The IUPAC name of 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate (CID 158075295) is 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate.
What is the SMILES notation for 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate?
The canonical SMILES for 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate is CCC(C)(C)C(=O)NCCC(=O)OCCC(F)(F)CC(C)(F)F.
What is the InChIKey of 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate?
The InChIKey is NFSVYDMJDJVSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F4NO3/c1-5-13(2,3)12(22)20-8-6-11(21)23-9-7-15(18,19)10-14(4,16)17/h5-10H2,1-4H3,(H,20,22).
What are the key properties of 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate?
3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate has a molecular weight of 343.36 g/mol, XLogP of 3.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5-tetrafluorohexyl 3-(2,2-dimethylbutanoylamino)propanoate is sourced from PubChem (CID 158075295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).