3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol

C14H20F3NO — CID 176663337

IUPAC3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol
SMILESCC(C)=C(/C=C\C=C(/C)C(F)(F)F)C1(O)CCNC1
InChIInChI=1S/C14H20F3NO/c1-10(2)12(13(19)7-8-18-9-13)6-4-5-11(3)14(15,16)17/h4-6,18-19H,7-9H2,1-3H3/b6-4-,11-5+
InChIKeyRPZPGDMPQJOPCA-NQTKGXIKSA-N
MW275.31 g/mol
LogP3.11
Rot. Bonds3

About 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol

3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol (PubChem CID 176663337) has the molecular formula C14H20F3NO and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol
PubChem CID176663337
Molecular FormulaC14H20F3NO
Molecular Weight275.31 g/mol
Exact Mass275.15
IUPAC Name3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol
SMILESCC(C)=C(/C=C\C=C(/C)C(F)(F)F)C1(O)CCNC1
InChIInChI=1S/C14H20F3NO/c1-10(2)12(13(19)7-8-18-9-13)6-4-5-11(3)14(15,16)17/h4-6,18-19H,7-9H2,1-3H3/b6-4-,11-5+
InChIKeyRPZPGDMPQJOPCA-NQTKGXIKSA-N
XLogP3.11
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol?
The IUPAC name of 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol (CID 176663337) is 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol?
The canonical SMILES for 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol is CC(C)=C(/C=C\C=C(/C)C(F)(F)F)C1(O)CCNC1.
What is the InChIKey of 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol?
The InChIKey is RPZPGDMPQJOPCA-NQTKGXIKSA-N. The full InChI is InChI=1S/C14H20F3NO/c1-10(2)12(13(19)7-8-18-9-13)6-4-5-11(3)14(15,16)17/h4-6,18-19H,7-9H2,1-3H3/b6-4-,11-5+.
What are the key properties of 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol?
3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol has a molecular weight of 275.31 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4Z,6E)-8,8,8-trifluoro-2,7-dimethylocta-2,4,6-trien-3-yl]pyrrolidin-3-ol is sourced from PubChem (CID 176663337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).