2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine

C18H29F2N — CID 166651561

IUPAC2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine
SMILESCCC/C=C(C/C(C)=C(/C)C1(C)CCCN1C)\C(F)=C\F
InChIInChI=1S/C18H29F2N/c1-6-7-9-16(17(20)13-19)12-14(2)15(3)18(4)10-8-11-21(18)5/h9,13H,6-8,10-12H2,1-5H3/b15-14-,16-9-,17-13-
InChIKeyVXDUKHUGFWPXIE-UGLYYWHDSA-N
MW297.43 g/mol
LogP5.70
Rot. Bonds6

About 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine

2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine (PubChem CID 166651561) has the molecular formula C18H29F2N and a molecular weight of 297.43 g/mol. Its IUPAC name is 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine.

Molecular Properties

Compound Name2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine
PubChem CID166651561
Molecular FormulaC18H29F2N
Molecular Weight297.43 g/mol
Exact Mass297.23
IUPAC Name2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine
SMILESCCC/C=C(C/C(C)=C(/C)C1(C)CCCN1C)\C(F)=C\F
InChIInChI=1S/C18H29F2N/c1-6-7-9-16(17(20)13-19)12-14(2)15(3)18(4)10-8-11-21(18)5/h9,13H,6-8,10-12H2,1-5H3/b15-14-,16-9-,17-13-
InChIKeyVXDUKHUGFWPXIE-UGLYYWHDSA-N
XLogP5.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.43
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine?
The IUPAC name of 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine (CID 166651561) is 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine.
What is the SMILES notation for 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine?
The canonical SMILES for 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine is CCC/C=C(C/C(C)=C(/C)C1(C)CCCN1C)\C(F)=C\F.
What is the InChIKey of 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine?
The InChIKey is VXDUKHUGFWPXIE-UGLYYWHDSA-N. The full InChI is InChI=1S/C18H29F2N/c1-6-7-9-16(17(20)13-19)12-14(2)15(3)18(4)10-8-11-21(18)5/h9,13H,6-8,10-12H2,1-5H3/b15-14-,16-9-,17-13-.
What are the key properties of 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine?
2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine has a molecular weight of 297.43 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z,5Z)-5-[(Z)-1,2-difluoroethenyl]-3-methylnona-2,5-dien-2-yl]-1,2-dimethylpyrrolidine is sourced from PubChem (CID 166651561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).