2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine

C26H40F2N2 — CID 165134925

IUPAC2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine
SMILESC=C(CCC)C1CCN(C(C=C(C)C)CC(C)(N)c2ccc(C(C)(F)F)cc2)CC1
InChIInChI=1S/C26H40F2N2/c1-7-8-20(4)21-13-15-30(16-14-21)24(17-19(2)3)18-25(5,29)22-9-11-23(12-10-22)26(6,27)28/h9-12,17,21,24H,4,7-8,13-16,18,29H2,1-3,5-6H3
InChIKeyWSJGTODWTUSQNX-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.77
Rot. Bonds9

About 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine

2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine (PubChem CID 165134925) has the molecular formula C26H40F2N2 and a molecular weight of 418.62 g/mol. Its IUPAC name is 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine.

Molecular Properties

Compound Name2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine
PubChem CID165134925
Molecular FormulaC26H40F2N2
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Name2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine
SMILESC=C(CCC)C1CCN(C(C=C(C)C)CC(C)(N)c2ccc(C(C)(F)F)cc2)CC1
InChIInChI=1S/C26H40F2N2/c1-7-8-20(4)21-13-15-30(16-14-21)24(17-19(2)3)18-25(5,29)22-9-11-23(12-10-22)26(6,27)28/h9-12,17,21,24H,4,7-8,13-16,18,29H2,1-3,5-6H3
InChIKeyWSJGTODWTUSQNX-UHFFFAOYSA-N
XLogP6.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine?
The IUPAC name of 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine (CID 165134925) is 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine.
What is the SMILES notation for 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine?
The canonical SMILES for 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine is C=C(CCC)C1CCN(C(C=C(C)C)CC(C)(N)c2ccc(C(C)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine?
The InChIKey is WSJGTODWTUSQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40F2N2/c1-7-8-20(4)21-13-15-30(16-14-21)24(17-19(2)3)18-25(5,29)22-9-11-23(12-10-22)26(6,27)28/h9-12,17,21,24H,4,7-8,13-16,18,29H2,1-3,5-6H3.
What are the key properties of 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine?
2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine has a molecular weight of 418.62 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-difluoroethyl)phenyl]-6-methyl-4-(4-pent-1-en-2-ylpiperidin-1-yl)hept-5-en-2-amine is sourced from PubChem (CID 165134925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).