bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid

C24H29F3N4O2 — CID 175843365

IUPACbis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid
SMILESNc1ccc(C2=CCNCC2)cc1.Nc1ccc(C2=CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/2C11H14N2.C2HF3O2/c2*12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;3-2(4,5)1(6)7/h2*1-5,13H,6-8,12H2;(H,6,7)
InChIKeySITRMWHQGLLVDC-UHFFFAOYSA-N
MW462.52 g/mol
LogP3.92
Rot. Bonds2

About bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid

bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid (PubChem CID 175843365) has the molecular formula C24H29F3N4O2 and a molecular weight of 462.52 g/mol. Its IUPAC name is bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid
PubChem CID175843365
Molecular FormulaC24H29F3N4O2
Molecular Weight462.52 g/mol
Exact Mass462.22
IUPAC Namebis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid
SMILESNc1ccc(C2=CCNCC2)cc1.Nc1ccc(C2=CCNCC2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/2C11H14N2.C2HF3O2/c2*12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;3-2(4,5)1(6)7/h2*1-5,13H,6-8,12H2;(H,6,7)
InChIKeySITRMWHQGLLVDC-UHFFFAOYSA-N
XLogP3.92
TPSA113.40 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 53.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,6-tetrahydropyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 22482741
2-[3,5-bis[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanol;2,2,2-trifluoroacetic acid
CID 174201796
4-(1,2,3,6-tetrahydropyridin-4-yl)-2-(trifluoromethyl)aniline
CID 165118434
5-(1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 175187387
2-(1,2,3,6-tetrahydropyridin-4-yl)-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 170993017
4-[4-(trifluoromethoxy)phenyl]-1,2,3,6-tetrahydropyridine;hydrochloride
CID 23081381
N-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769556
N-(2-methyl-4-piperazin-1-ylphenyl)-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769591
3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769493
4-(2-fluoropropan-2-yl)aniline;2,2,2-trifluoroacetic acid
CID 154727835
4-[4-[(4-fluorophenyl)methyl]phenyl]-1,2,3,6-tetrahydropyridine
CID 22599972
1,2,3,4-tetrahydroisoquinoline;2,2,2-trifluoroacetic acid
CID 67161114

Frequently Asked Questions

What is the IUPAC name of bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid?
The IUPAC name of bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid (CID 175843365) is bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid.
What is the SMILES notation for bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid?
The canonical SMILES for bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid is Nc1ccc(C2=CCNCC2)cc1.Nc1ccc(C2=CCNCC2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid?
The InChIKey is SITRMWHQGLLVDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14N2.C2HF3O2/c2*12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;3-2(4,5)1(6)7/h2*1-5,13H,6-8,12H2;(H,6,7).
What are the key properties of bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid?
bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid has a molecular weight of 462.52 g/mol, XLogP of 3.92, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(1,2,3,6-tetrahydropyridin-4-yl)aniline);2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175843365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).