N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine

C29H38F6N6 — CID 165140642

IUPACN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CC/C(NN)=C(/N)C(F)(F)F.Fc1ncccc1C1CC(F)(F)C1
InChIInChI=1S/C14H20N2.C9H8F3N.C6H10F3N3/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;10-8-7(2-1-3-13-8)6-4-9(11,12)5-6;1-2-3-4(12-11)5(10)6(7,8)9/h3-5,7-8,14-15H,1,6,9-11H2,2H3;1-3,6H,4-5H2;2,12H,1,3,10-11H2/b;;5-4-
InChIKeyRAKKFXBBTOAXPV-GDUSTKMHSA-N
MW584.65 g/mol
LogP5.88
Rot. Bonds8

About N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine

N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine (PubChem CID 165140642) has the molecular formula C29H38F6N6 and a molecular weight of 584.65 g/mol. Its IUPAC name is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine.

Molecular Properties

Compound NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine
PubChem CID165140642
Molecular FormulaC29H38F6N6
Molecular Weight584.65 g/mol
Exact Mass584.31
IUPAC NameN-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine
SMILESC=C(NCc1ccccc1)C1CCCN1C.C=CC/C(NN)=C(/N)C(F)(F)F.Fc1ncccc1C1CC(F)(F)C1
InChIInChI=1S/C14H20N2.C9H8F3N.C6H10F3N3/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;10-8-7(2-1-3-13-8)6-4-9(11,12)5-6;1-2-3-4(12-11)5(10)6(7,8)9/h3-5,7-8,14-15H,1,6,9-11H2,2H3;1-3,6H,4-5H2;2,12H,1,3,10-11H2/b;;5-4-
InChIKeyRAKKFXBBTOAXPV-GDUSTKMHSA-N
XLogP5.88
TPSA92.23 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.65
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine?
The IUPAC name of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine (CID 165140642) is N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine.
What is the SMILES notation for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine?
The canonical SMILES for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine is C=C(NCc1ccccc1)C1CCCN1C.C=CC/C(NN)=C(/N)C(F)(F)F.Fc1ncccc1C1CC(F)(F)C1.
What is the InChIKey of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine?
The InChIKey is RAKKFXBBTOAXPV-GDUSTKMHSA-N. The full InChI is InChI=1S/C14H20N2.C9H8F3N.C6H10F3N3/c1-12(14-9-6-10-16(14)2)15-11-13-7-4-3-5-8-13;10-8-7(2-1-3-13-8)6-4-9(11,12)5-6;1-2-3-4(12-11)5(10)6(7,8)9/h3-5,7-8,14-15H,1,6,9-11H2,2H3;1-3,6H,4-5H2;2,12H,1,3,10-11H2/b;;5-4-.
What are the key properties of N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine?
N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine has a molecular weight of 584.65 g/mol, XLogP of 5.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-(1-methylpyrrolidin-2-yl)ethenamine;3-(3,3-difluorocyclobutyl)-2-fluoropyridine;(2Z)-1,1,1-trifluoro-3-hydrazinylhexa-2,5-dien-2-amine is sourced from PubChem (CID 165140642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).