(Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine

C23H33F2N3 — CID 144852268

IUPAC(Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine
SMILESC=Cc1ccc(C(=C/N)/N=C/C(C)CCC2CCN(CC(C)(F)F)CC2)cc1
InChIInChI=1S/C23H33F2N3/c1-4-19-7-9-21(10-8-19)22(15-26)27-16-18(2)5-6-20-11-13-28(14-12-20)17-23(3,24)25/h4,7-10,15-16,18,20H,1,5-6,11-14,17,26H2,2-3H3/b22-15-,27-16+
InChIKeyFJPUQXBDMMHKEA-COMAIODRSA-N
MW389.53 g/mol
LogP5.44
Rot. Bonds9

About (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine

(Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine (PubChem CID 144852268) has the molecular formula C23H33F2N3 and a molecular weight of 389.53 g/mol. Its IUPAC name is (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine.

Molecular Properties

Compound Name(Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine
PubChem CID144852268
Molecular FormulaC23H33F2N3
Molecular Weight389.53 g/mol
Exact Mass389.26
IUPAC Name(Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine
SMILESC=Cc1ccc(C(=C/N)/N=C/C(C)CCC2CCN(CC(C)(F)F)CC2)cc1
InChIInChI=1S/C23H33F2N3/c1-4-19-7-9-21(10-8-19)22(15-26)27-16-18(2)5-6-20-11-13-28(14-12-20)17-23(3,24)25/h4,7-10,15-16,18,20H,1,5-6,11-14,17,26H2,2-3H3/b22-15-,27-16+
InChIKeyFJPUQXBDMMHKEA-COMAIODRSA-N
XLogP5.44
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine?
The IUPAC name of (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine (CID 144852268) is (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine.
What is the SMILES notation for (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine?
The canonical SMILES for (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine is C=Cc1ccc(C(=C/N)/N=C/C(C)CCC2CCN(CC(C)(F)F)CC2)cc1.
What is the InChIKey of (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine?
The InChIKey is FJPUQXBDMMHKEA-COMAIODRSA-N. The full InChI is InChI=1S/C23H33F2N3/c1-4-19-7-9-21(10-8-19)22(15-26)27-16-18(2)5-6-20-11-13-28(14-12-20)17-23(3,24)25/h4,7-10,15-16,18,20H,1,5-6,11-14,17,26H2,2-3H3/b22-15-,27-16+.
What are the key properties of (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine?
(Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine has a molecular weight of 389.53 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[4-[1-(2,2-difluoropropyl)piperidin-4-yl]-2-methylbutylidene]amino]-2-(4-ethenylphenyl)ethenamine is sourced from PubChem (CID 144852268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).