(3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane

C30H41F5N2O — CID 143474073

IUPAC(3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane
SMILESC=C/C=C\C=C(/C)CC(NC)(c1cccc(C(C)(F)F)c1)c1ccc(C)cn1.C=O.CC.CCC(F)(F)F
InChIInChI=1S/C24H28F2N2.C3H5F3.C2H6.CH2O/c1-6-7-8-10-18(2)16-24(27-5,22-14-13-19(3)17-28-22)21-12-9-11-20(15-21)23(4,25)26;1-2-3(4,5)6;2*1-2/h6-15,17,27H,1,16H2,2-5H3;2H2,1H3;1-2H3;1H2/b8-7-,18-10+;;;
InChIKeyPUEOOTMETOEWHM-ZFDKMBTHSA-N
MW540.66 g/mol
LogP8.84
Rot. Bonds8

About (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane

(3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane (PubChem CID 143474073) has the molecular formula C30H41F5N2O and a molecular weight of 540.66 g/mol. Its IUPAC name is (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane.

Molecular Properties

Compound Name(3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane
PubChem CID143474073
Molecular FormulaC30H41F5N2O
Molecular Weight540.66 g/mol
Exact Mass540.31
IUPAC Name(3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane
SMILESC=C/C=C\C=C(/C)CC(NC)(c1cccc(C(C)(F)F)c1)c1ccc(C)cn1.C=O.CC.CCC(F)(F)F
InChIInChI=1S/C24H28F2N2.C3H5F3.C2H6.CH2O/c1-6-7-8-10-18(2)16-24(27-5,22-14-13-19(3)17-28-22)21-12-9-11-20(15-21)23(4,25)26;1-2-3(4,5)6;2*1-2/h6-15,17,27H,1,16H2,2-5H3;2H2,1H3;1-2H3;1H2/b8-7-,18-10+;;;
InChIKeyPUEOOTMETOEWHM-ZFDKMBTHSA-N
XLogP8.84
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.66
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane?
The IUPAC name of (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane (CID 143474073) is (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane.
What is the SMILES notation for (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane?
The canonical SMILES for (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane is C=C/C=C\C=C(/C)CC(NC)(c1cccc(C(C)(F)F)c1)c1ccc(C)cn1.C=O.CC.CCC(F)(F)F.
What is the InChIKey of (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane?
The InChIKey is PUEOOTMETOEWHM-ZFDKMBTHSA-N. The full InChI is InChI=1S/C24H28F2N2.C3H5F3.C2H6.CH2O/c1-6-7-8-10-18(2)16-24(27-5,22-14-13-19(3)17-28-22)21-12-9-11-20(15-21)23(4,25)26;1-2-3(4,5)6;2*1-2/h6-15,17,27H,1,16H2,2-5H3;2H2,1H3;1-2H3;1H2/b8-7-,18-10+;;;.
What are the key properties of (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane?
(3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane has a molecular weight of 540.66 g/mol, XLogP of 8.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-1-[3-(1,1-difluoroethyl)phenyl]-N,3-dimethyl-1-(5-methyl-2-pyridinyl)octa-3,5,7-trien-1-amine;ethane;formaldehyde;1,1,1-trifluoropropane is sourced from PubChem (CID 143474073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).