(2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol

C17H23F7NO+ — CID 2273479

IUPAC(2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol
SMILESC=CC[C@H]1CC(C)=C[C@H](CC=C)[NH+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H22F7NO/c1-4-6-12-8-11(3)9-13(7-5-2)25(12)10-14(26)15(18,19)16(20,21)17(22,23)24/h4-5,8,12-14,26H,1-2,6-7,9-10H2,3H3/p+1/t12-,13-,14+/m0/s1
InChIKeyHEGHOPOVQNLTNF-MELADBBJSA-O
MW390.36 g/mol
LogP3.30
Rot. Bonds8

About (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol

(2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol (PubChem CID 2273479) has the molecular formula C17H23F7NO+ and a molecular weight of 390.36 g/mol. Its IUPAC name is (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol.

Molecular Properties

Compound Name(2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol
PubChem CID2273479
Molecular FormulaC17H23F7NO+
Molecular Weight390.36 g/mol
Exact Mass390.17
IUPAC Name(2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol
SMILESC=CC[C@H]1CC(C)=C[C@H](CC=C)[NH+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H22F7NO/c1-4-6-12-8-11(3)9-13(7-5-2)25(12)10-14(26)15(18,19)16(20,21)17(22,23)24/h4-5,8,12-14,26H,1-2,6-7,9-10H2,3H3/p+1/t12-,13-,14+/m0/s1
InChIKeyHEGHOPOVQNLTNF-MELADBBJSA-O
XLogP3.30
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol?
The IUPAC name of (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol (CID 2273479) is (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol.
What is the SMILES notation for (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol?
The canonical SMILES for (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol is C=CC[C@H]1CC(C)=C[C@H](CC=C)[NH+]1C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol?
The InChIKey is HEGHOPOVQNLTNF-MELADBBJSA-O. The full InChI is InChI=1S/C17H22F7NO/c1-4-6-12-8-11(3)9-13(7-5-2)25(12)10-14(26)15(18,19)16(20,21)17(22,23)24/h4-5,8,12-14,26H,1-2,6-7,9-10H2,3H3/p+1/t12-,13-,14+/m0/s1.
What are the key properties of (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol?
(2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol has a molecular weight of 390.36 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3,4,4,5,5,5-heptafluoro-1-[(2S,6S)-4-methyl-2,6-bis(prop-2-enyl)-1,2,3,6-tetrahydropyridin-1-ium-1-yl]pentan-2-ol is sourced from PubChem (CID 2273479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).