N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine

C11H18F5NO2S — CID 86696822

IUPACN-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine
SMILESO=S(=O)(CCCNC1CC1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F5NO2S/c12-10(13,11(14,15)16)5-1-7-20(18,19)8-2-6-17-9-3-4-9/h9,17H,1-8H2
InChIKeyPHNQVAXHURQWOB-UHFFFAOYSA-N
MW323.33 g/mol
LogP2.52
Rot. Bonds9

About N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine

N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine (PubChem CID 86696822) has the molecular formula C11H18F5NO2S and a molecular weight of 323.33 g/mol. Its IUPAC name is N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine
PubChem CID86696822
Molecular FormulaC11H18F5NO2S
Molecular Weight323.33 g/mol
Exact Mass323.10
IUPAC NameN-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine
SMILESO=S(=O)(CCCNC1CC1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C11H18F5NO2S/c12-10(13,11(14,15)16)5-1-7-20(18,19)8-2-6-17-9-3-4-9/h9,17H,1-8H2
InChIKeyPHNQVAXHURQWOB-UHFFFAOYSA-N
XLogP2.52
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine?
The IUPAC name of N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine (CID 86696822) is N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine.
What is the SMILES notation for N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine?
The canonical SMILES for N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine is O=S(=O)(CCCNC1CC1)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine?
The InChIKey is PHNQVAXHURQWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F5NO2S/c12-10(13,11(14,15)16)5-1-7-20(18,19)8-2-6-17-9-3-4-9/h9,17H,1-8H2.
What are the key properties of N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine?
N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine has a molecular weight of 323.33 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4,5,5,5-pentafluoropentylsulfonyl)propyl]cyclopropanamine is sourced from PubChem (CID 86696822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).