(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine

C22H26F7N3 — CID 162621534

IUPAC(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine
SMILESCN[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1[C@H]1CNCCN1
InChIInChI=1S/C11H11F6N.C11H15FN2/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-8-6-9(12)2-3-10(8)11-7-13-4-5-14-11/h3-6,18H,1-2H3;2-3,6,11,13-14H,4-5,7H2,1H3/t6-;11-/m11/s1
InChIKeyVENQUQGNRXTIJV-VSAXLURZSA-N
MW465.46 g/mol
LogP5.37
Rot. Bonds3

About (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine

(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine (PubChem CID 162621534) has the molecular formula C22H26F7N3 and a molecular weight of 465.46 g/mol. Its IUPAC name is (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine.

Molecular Properties

Compound Name(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine
PubChem CID162621534
Molecular FormulaC22H26F7N3
Molecular Weight465.46 g/mol
Exact Mass465.20
IUPAC Name(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine
SMILESCN[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1[C@H]1CNCCN1
InChIInChI=1S/C11H11F6N.C11H15FN2/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-8-6-9(12)2-3-10(8)11-7-13-4-5-14-11/h3-6,18H,1-2H3;2-3,6,11,13-14H,4-5,7H2,1H3/t6-;11-/m11/s1
InChIKeyVENQUQGNRXTIJV-VSAXLURZSA-N
XLogP5.37
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.46
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-(2,4-dimethylphenyl)piperazine
CID 55264314
(2R)-2-[2,4-bis(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 171194540
(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 118492024
(2R)-2-(2,4-dimethylphenyl)piperazine;hydrochloride
CID 171194638
(3S,4S)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide;hydrochloride
CID 86624554
3-methyl-4-[(2S)-piperazin-2-yl]aniline
CID 130956222
3-methyl-4-[(2S)-piperazin-2-yl]phenol
CID 55265321
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2R,4R)-4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 171927621
(2R)-2-[3-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 171194422
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-3-(4-fluoro-2-methylphenyl)piperidine
CID 11669243
(3aS,6R,7R,7aR)-6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-7-(4-fluoro-2-methylphenyl)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrole
CID 11648859
(2S)-2-(4-fluoro-2-methylphenyl)piperidine
CID 55278633

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine?
The IUPAC name of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine (CID 162621534) is (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine.
What is the SMILES notation for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine?
The canonical SMILES for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine is CN[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.Cc1cc(F)ccc1[C@H]1CNCCN1.
What is the InChIKey of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine?
The InChIKey is VENQUQGNRXTIJV-VSAXLURZSA-N. The full InChI is InChI=1S/C11H11F6N.C11H15FN2/c1-6(18-2)7-3-8(10(12,13)14)5-9(4-7)11(15,16)17;1-8-6-9(12)2-3-10(8)11-7-13-4-5-14-11/h3-6,18H,1-2H3;2-3,6,11,13-14H,4-5,7H2,1H3/t6-;11-/m11/s1.
What are the key properties of (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine?
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine has a molecular weight of 465.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methylethanamine;(2S)-2-(4-fluoro-2-methylphenyl)piperazine is sourced from PubChem (CID 162621534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).