4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine

C20H35F2N — CID 176921826

IUPAC4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine
SMILESCCCN1CCC(C(/C=C(/C(F)F)C(C)CC)=C(C)CC)CC1
InChIInChI=1S/C20H35F2N/c1-6-11-23-12-9-17(10-13-23)18(15(4)7-2)14-19(20(21)22)16(5)8-3/h14,16-17,20H,6-13H2,1-5H3/b18-15?,19-14+
InChIKeyBWNDTPIPFGKCNV-ZIFYTEAUSA-N
MW327.50 g/mol
LogP6.07
Rot. Bonds8

About 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine

4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine (PubChem CID 176921826) has the molecular formula C20H35F2N and a molecular weight of 327.50 g/mol. Its IUPAC name is 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine.

Molecular Properties

Compound Name4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine
PubChem CID176921826
Molecular FormulaC20H35F2N
Molecular Weight327.50 g/mol
Exact Mass327.27
IUPAC Name4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine
SMILESCCCN1CCC(C(/C=C(/C(F)F)C(C)CC)=C(C)CC)CC1
InChIInChI=1S/C20H35F2N/c1-6-11-23-12-9-17(10-13-23)18(15(4)7-2)14-19(20(21)22)16(5)8-3/h14,16-17,20H,6-13H2,1-5H3/b18-15?,19-14+
InChIKeyBWNDTPIPFGKCNV-ZIFYTEAUSA-N
XLogP6.07
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.50
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Fluorocyclohexa-1,5-dien-1-yl)ethyl]-4-methylpiperidine
CID 70819928
2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
CID 70836536
(8aS)-2-methyl-6-(trifluoromethyl)-3,4,4a,8a-tetrahydro-1H-isoquinoline
CID 70836557
1-Ethyl-4-[4-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]piperidine
CID 70954594
1-[(2E,3Z)-2-(2-fluoroethylidene)hexa-3,5-dienyl]-4-methylpiperidine
CID 89297752
1-[(4E,6Z,8E)-6-methyl-8-(trifluoromethyl)deca-4,6,8-trienyl]piperidine
CID 89355344
2-ethyl-8-(trifluoromethyl)-3,4,8,8a-tetrahydro-1H-isoquinoline
CID 89514082
2-ethyl-6-fluoro-3,4,8,8a-tetrahydro-1H-isoquinoline
CID 89514110
4-(4-Fluorocyclohexa-1,3-dien-1-yl)-1-methylpiperidine
CID 118422995
4-[(2E,4E)-5-fluorohexa-2,4-dien-2-yl]-1-methylpiperidine
CID 121306892
1-(8-Fluoro-4,5-dimethylnona-5,7-dienyl)piperidine
CID 123361404
1-[(2,6-Difluoro-4-methylcyclohexa-1,5-dien-1-yl)methyl]piperidine
CID 123953860

Frequently Asked Questions

What is the IUPAC name of 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine?
The IUPAC name of 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine (CID 176921826) is 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine.
What is the SMILES notation for 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine?
The canonical SMILES for 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine is CCCN1CCC(C(/C=C(/C(F)F)C(C)CC)=C(C)CC)CC1.
What is the InChIKey of 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine?
The InChIKey is BWNDTPIPFGKCNV-ZIFYTEAUSA-N. The full InChI is InChI=1S/C20H35F2N/c1-6-11-23-12-9-17(10-13-23)18(15(4)7-2)14-19(20(21)22)16(5)8-3/h14,16-17,20H,6-13H2,1-5H3/b18-15?,19-14+.
What are the key properties of 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine?
4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine has a molecular weight of 327.50 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5E)-6-(difluoromethyl)-3,7-dimethylnona-3,5-dien-4-yl]-1-propylpiperidine is sourced from PubChem (CID 176921826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).