3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine

C12H22F5NO3S — CID 86696820

IUPAC3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine
SMILESCOCCCNCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO3S/c1-21-8-3-6-18-7-4-10-22(19,20)9-2-5-11(13,14)12(15,16)17/h18H,2-10H2,1H3
InChIKeyCKXAVPPEIYACLX-UHFFFAOYSA-N
MW355.37 g/mol
LogP2.40
Rot. Bonds12

About 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine

3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine (PubChem CID 86696820) has the molecular formula C12H22F5NO3S and a molecular weight of 355.37 g/mol. Its IUPAC name is 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine.

Molecular Properties

Compound Name3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine
PubChem CID86696820
Molecular FormulaC12H22F5NO3S
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine
SMILESCOCCCNCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C12H22F5NO3S/c1-21-8-3-6-18-7-4-10-22(19,20)9-2-5-11(13,14)12(15,16)17/h18H,2-10H2,1H3
InChIKeyCKXAVPPEIYACLX-UHFFFAOYSA-N
XLogP2.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine?
The IUPAC name of 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine (CID 86696820) is 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine.
What is the SMILES notation for 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine?
The canonical SMILES for 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine is COCCCNCCCS(=O)(=O)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine?
The InChIKey is CKXAVPPEIYACLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F5NO3S/c1-21-8-3-6-18-7-4-10-22(19,20)9-2-5-11(13,14)12(15,16)17/h18H,2-10H2,1H3.
What are the key properties of 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine?
3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine has a molecular weight of 355.37 g/mol, XLogP of 2.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]propan-1-amine is sourced from PubChem (CID 86696820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).