2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)

C20H26F8N2O4 — CID 154888734

IUPAC2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1ccc(F)c(F)c1)CCN1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24F2N2.2C2HF3O2/c1-19(11-12-20-8-3-2-4-9-20)10-7-14-5-6-15(17)16(18)13-14;2*3-2(4,5)1(6)7/h5-6,13H,2-4,7-12H2,1H3;2*(H,6,7)
InChIKeyVUNFIBASYNWXTO-UHFFFAOYSA-N
MW510.42 g/mol
LogP4.19
Rot. Bonds6

About 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)

2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 154888734) has the molecular formula C20H26F8N2O4 and a molecular weight of 510.42 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID154888734
Molecular FormulaC20H26F8N2O4
Molecular Weight510.42 g/mol
Exact Mass510.18
IUPAC Name2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESCN(CCc1ccc(F)c(F)c1)CCN1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H24F2N2.2C2HF3O2/c1-19(11-12-20-8-3-2-4-9-20)10-7-14-5-6-15(17)16(18)13-14;2*3-2(4,5)1(6)7/h5-6,13H,2-4,7-12H2,1H3;2*(H,6,7)
InChIKeyVUNFIBASYNWXTO-UHFFFAOYSA-N
XLogP4.19
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.42
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-Methyl-benzyl)-4-(2-trifluoromethyl-benzyl)-piperazine
CID 11948901
Piperidine, 1-propyl-3-(3-(trifluoromethyl)phenyl)-, ethanedioate (1:1)
CID 3053802
1-[(2-Fluorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 2874133
1,4-Bis[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 17367203
N-(2-aminoethyl)-N-[1-(2-phenylethyl)piperidin-4-yl]propanamide;2,2,2-trifluoroacetic acid
CID 53316901
3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]propanoic acid
CID 53559965
2-[2-[Bis(carboxymethyl)amino]ethyl-(2-phenylethyl)amino]acetic acid
CID 118730364
1-[(2-Fluorophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 17366984
1,4-Bis[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 17367304
3-[4-[1-(2,4-Difluorophenyl)ethyl]piperazin-1-yl]propanoic acid;hydrochloride
CID 53559964
2-[1-[(3-Fluorophenyl)methyl]-1,8-diazaspiro[3.5]nonan-8-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 118746521
2-[5-(2,5-difluorophenyl)-3-phenyl-3,6-dihydro-2H-pyridin-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 10434854

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid) (CID 154888734) is 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid) is CN(CCc1ccc(F)c(F)c1)CCN1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is VUNFIBASYNWXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2.2C2HF3O2/c1-19(11-12-20-8-3-2-4-9-20)10-7-14-5-6-15(17)16(18)13-14;2*3-2(4,5)1(6)7/h5-6,13H,2-4,7-12H2,1H3;2*(H,6,7).
What are the key properties of 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid)?
2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 510.42 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-N-methyl-N-(2-piperidin-1-ylethyl)ethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 154888734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).