2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)

C21H26F6N2O4 — CID 172783438

IUPAC2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)
SMILESNc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2.2C2HF3O2/c18-17-7-6-15(13-8-10-19-11-9-13)12-16(17)14-4-2-1-3-5-14;2*3-2(4,5)1(6)7/h4,6-7,12-13,19H,1-3,5,8-11,18H2;2*(H,6,7)
InChIKeyOOLRRWINURSLRG-UHFFFAOYSA-N
MW484.44 g/mol
LogP4.96
Rot. Bonds2

About 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)

2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172783438) has the molecular formula C21H26F6N2O4 and a molecular weight of 484.44 g/mol. Its IUPAC name is 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)
PubChem CID172783438
Molecular FormulaC21H26F6N2O4
Molecular Weight484.44 g/mol
Exact Mass484.18
IUPAC Name2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)
SMILESNc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2.2C2HF3O2/c18-17-7-6-15(13-8-10-19-11-9-13)12-16(17)14-4-2-1-3-5-14;2*3-2(4,5)1(6)7/h4,6-7,12-13,19H,1-3,5,8-11,18H2;2*(H,6,7)
InChIKeyOOLRRWINURSLRG-UHFFFAOYSA-N
XLogP4.96
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 54.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexen-1-yl)-4-(1-pyridin-2-ylpiperidin-4-yl)aniline;2,2,2-trifluoroacetic acid
CID 68500079
1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-pyridin-3-ylethanone;2,2,2-trifluoroacetic acid
CID 68505735
5-chloro-1H-1,2,4-triazole-3-carboxylic acid;N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-2,2,2-trifluoroacetamide
CID 160757639
N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1H-1,2,4-triazole-5-carboxamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 157062816
1-[4-[4-amino-3-(cyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 68505177
2-(cyclohexen-1-yl)-4-(1-ethylpiperidin-4-yl)aniline
CID 89319687
(4-cyano-1H-pyrrol-2-yl) N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]carbamate
CID 122698803
2-(cyclohexen-1-yl)-4-(2,6-dimethyl-1,1-dioxo-1,2,6-thiadiazinan-4-yl)aniline
CID 59771268
4-amino-3-(cyclohexen-1-yl)benzamide
CID 58754805
2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 160559955
5-cyano-N-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]-1-(2-trimethylsilylethoxymethyl)imidazole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 160858228
1-[4-[4-amino-3-(4,4-dimethylcyclohexen-1-yl)phenyl]piperidin-1-yl]-2-(dimethylamino)ethanone;2,2,2-trifluoroacetic acid
CID 68537514

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid) (CID 172783438) is 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid) is Nc1ccc(C2CCNCC2)cc1C1=CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OOLRRWINURSLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2.2C2HF3O2/c18-17-7-6-15(13-8-10-19-11-9-13)12-16(17)14-4-2-1-3-5-14;2*3-2(4,5)1(6)7/h4,6-7,12-13,19H,1-3,5,8-11,18H2;2*(H,6,7).
What are the key properties of 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid)?
2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 484.44 g/mol, XLogP of 4.96, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexen-1-yl)-4-piperidin-4-ylaniline;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172783438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).