2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid

C18H24ClF5N2O4 — CID 143151118

IUPAC2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(F)(F)C(=O)O.NC(Cc1cccc(Cl)c1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19ClN2.C3H4F2O2.C2HF3O2/c14-12-3-1-2-10(8-12)9-13(15)11-4-6-16-7-5-11;1-3(4,5)2(6)7;3-2(4,5)1(6)7/h1-3,8,11,13,16H,4-7,9,15H2;1H3,(H,6,7);(H,6,7)
InChIKeyHPPOUCYSJQQUSP-UHFFFAOYSA-N
MW462.84 g/mol
LogP3.57
Rot. Bonds4

About 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid

2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 143151118) has the molecular formula C18H24ClF5N2O4 and a molecular weight of 462.84 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID143151118
Molecular FormulaC18H24ClF5N2O4
Molecular Weight462.84 g/mol
Exact Mass462.13
IUPAC Name2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(F)(F)C(=O)O.NC(Cc1cccc(Cl)c1)C1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19ClN2.C3H4F2O2.C2HF3O2/c14-12-3-1-2-10(8-12)9-13(15)11-4-6-16-7-5-11;1-3(4,5)2(6)7;3-2(4,5)1(6)7/h1-3,8,11,13,16H,4-7,9,15H2;1H3,(H,6,7);(H,6,7)
InChIKeyHPPOUCYSJQQUSP-UHFFFAOYSA-N
XLogP3.57
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.84
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-1-cyclopentylethanamine
CID 60818439
4-[2-(3-chlorophenyl)-1-fluoroethyl]piperidine
CID 112563625
3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylic acid
CID 141133176
tert-butyl 3-[1-amino-2-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 11631457
1-(3-chlorophenyl)-3,3-difluorobutan-2-amine
CID 84685245
2-(3-chlorophenyl)-1-(2-methylcyclopentyl)ethanamine
CID 107179608
2-(3-chlorophenyl)-1-(3-ethylcyclopentyl)ethanamine
CID 65411591
4-(3-chlorophenyl)-2-fluoro-2-methylbutanoic acid
CID 84726327
N-[1-(3-chlorophenyl)propan-2-yl]pyrrolidine-3-carboxamide
CID 63006245
[4-[1-amino-2-(3-chlorophenyl)ethyl]piperidin-1-yl]-pyridin-3-ylmethanone
CID 59009387
N-[[3-(aminomethyl)phenyl]methyl]-N-[(3-chlorophenyl)methyl]-1-cyclohexylmethanamine;2,2-difluoropropanoic acid
CID 142934256
(R)-(3-chlorophenyl)-piperidin-4-ylmethanamine
CID 171314128

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid (CID 143151118) is 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid is CC(F)(F)C(=O)O.NC(Cc1cccc(Cl)c1)C1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is HPPOUCYSJQQUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2.C3H4F2O2.C2HF3O2/c14-12-3-1-2-10(8-12)9-13(15)11-4-6-16-7-5-11;1-3(4,5)2(6)7;3-2(4,5)1(6)7/h1-3,8,11,13,16H,4-7,9,15H2;1H3,(H,6,7);(H,6,7).
What are the key properties of 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid?
2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 462.84 g/mol, XLogP of 3.57, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1-piperidin-4-ylethanamine;2,2-difluoropropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 143151118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).