ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile

C9H13F5N2 — CID 156893153

IUPACethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile
SMILESCC.N#CN1CCC(C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C7H7F5N2.C2H6/c8-6(9,7(10,11)12)5-1-2-14(3-5)4-13;1-2/h5H,1-3H2;1-2H3
InChIKeyHKWOBBZWPIBEGU-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.01
Rot. Bonds1

About ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile

ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile (PubChem CID 156893153) has the molecular formula C9H13F5N2 and a molecular weight of 244.21 g/mol. Its IUPAC name is ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Nameethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile
PubChem CID156893153
Molecular FormulaC9H13F5N2
Molecular Weight244.21 g/mol
Exact Mass244.10
IUPAC Nameethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile
SMILESCC.N#CN1CCC(C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C7H7F5N2.C2H6/c8-6(9,7(10,11)12)5-1-2-14(3-5)4-13;1-2/h5H,1-3H2;1-2H3
InChIKeyHKWOBBZWPIBEGU-UHFFFAOYSA-N
XLogP3.01
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile?
The IUPAC name of ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile (CID 156893153) is ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile.
What is the SMILES notation for ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile?
The canonical SMILES for ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile is CC.N#CN1CCC(C(F)(F)C(F)(F)F)C1.
What is the InChIKey of ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile?
The InChIKey is HKWOBBZWPIBEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5N2.C2H6/c8-6(9,7(10,11)12)5-1-2-14(3-5)4-13;1-2/h5H,1-3H2;1-2H3.
What are the key properties of ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile?
ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile has a molecular weight of 244.21 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-1-carbonitrile is sourced from PubChem (CID 156893153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).