(2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine

C14H23F2N — CID 164672084

IUPAC(2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine
SMILESCC(C)=CC[C@H](C)/C=C/N1CC(F)(F)C[C@H]1C
InChIInChI=1S/C14H23F2N/c1-11(2)5-6-12(3)7-8-17-10-14(15,16)9-13(17)4/h5,7-8,12-13H,6,9-10H2,1-4H3/b8-7+/t12-,13+/m0/s1
InChIKeyHKCDIIDTUHGMDP-AHYBDNRGSA-N
MW243.34 g/mol
LogP4.22
Rot. Bonds4

About (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine

(2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine (PubChem CID 164672084) has the molecular formula C14H23F2N and a molecular weight of 243.34 g/mol. Its IUPAC name is (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine.

Molecular Properties

Compound Name(2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine
PubChem CID164672084
Molecular FormulaC14H23F2N
Molecular Weight243.34 g/mol
Exact Mass243.18
IUPAC Name(2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine
SMILESCC(C)=CC[C@H](C)/C=C/N1CC(F)(F)C[C@H]1C
InChIInChI=1S/C14H23F2N/c1-11(2)5-6-12(3)7-8-17-10-14(15,16)9-13(17)4/h5,7-8,12-13H,6,9-10H2,1-4H3/b8-7+/t12-,13+/m0/s1
InChIKeyHKCDIIDTUHGMDP-AHYBDNRGSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine?
The IUPAC name of (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine (CID 164672084) is (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine.
What is the SMILES notation for (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine?
The canonical SMILES for (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine is CC(C)=CC[C@H](C)/C=C/N1CC(F)(F)C[C@H]1C.
What is the InChIKey of (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine?
The InChIKey is HKCDIIDTUHGMDP-AHYBDNRGSA-N. The full InChI is InChI=1S/C14H23F2N/c1-11(2)5-6-12(3)7-8-17-10-14(15,16)9-13(17)4/h5,7-8,12-13H,6,9-10H2,1-4H3/b8-7+/t12-,13+/m0/s1.
What are the key properties of (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine?
(2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine has a molecular weight of 243.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(1E,3S)-3,6-dimethylhepta-1,5-dienyl]-4,4-difluoro-2-methylpyrrolidine is sourced from PubChem (CID 164672084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).