(1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine

C13H17F3N2 — CID 44592507

IUPAC(1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CCNCC1
InChIInChI=1S/C13H17F3N2/c14-10-7-12(16)11(15)5-9(10)6-13(17)8-1-3-18-4-2-8/h5,7-8,13,18H,1-4,6,17H2/t13-/m1/s1
InChIKeyMQSDKIHWNPNOSU-CYBMUJFWSA-N
MW258.29 g/mol
LogP1.97
Rot. Bonds3

About (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine

(1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine (PubChem CID 44592507) has the molecular formula C13H17F3N2 and a molecular weight of 258.29 g/mol. Its IUPAC name is (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine
PubChem CID44592507
Molecular FormulaC13H17F3N2
Molecular Weight258.29 g/mol
Exact Mass258.13
IUPAC Name(1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CCNCC1
InChIInChI=1S/C13H17F3N2/c14-10-7-12(16)11(15)5-9(10)6-13(17)8-1-3-18-4-2-8/h5,7-8,13,18H,1-4,6,17H2/t13-/m1/s1
InChIKeyMQSDKIHWNPNOSU-CYBMUJFWSA-N
XLogP1.97
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine?
The IUPAC name of (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine (CID 44592507) is (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine.
What is the SMILES notation for (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine?
The canonical SMILES for (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine is N[C@H](Cc1cc(F)c(F)cc1F)C1CCNCC1.
What is the InChIKey of (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine?
The InChIKey is MQSDKIHWNPNOSU-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H17F3N2/c14-10-7-12(16)11(15)5-9(10)6-13(17)8-1-3-18-4-2-8/h5,7-8,13,18H,1-4,6,17H2/t13-/m1/s1.
What are the key properties of (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine?
(1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine has a molecular weight of 258.29 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-piperidin-4-yl-2-(2,4,5-trifluorophenyl)ethanamine is sourced from PubChem (CID 44592507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).