1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

C23H29F3N2O2 — CID 171172152

IUPAC1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C23H29F3N2O2/c1-2-29-22-16-19(8-9-21(22)30-17-18-6-4-3-5-7-18)20(10-11-23(24,25)26)28-14-12-27-13-15-28/h3-9,16,20,27H,2,10-15,17H2,1H3/t20-/m1/s1
InChIKeyMTNQTFAVXCQQGF-HXUWFJFHSA-N
MW422.49 g/mol
LogP4.95
Rot. Bonds9

About 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171172152) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171172152
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Name1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C23H29F3N2O2/c1-2-29-22-16-19(8-9-21(22)30-17-18-6-4-3-5-7-18)20(10-11-23(24,25)26)28-14-12-27-13-15-28/h3-9,16,20,27H,2,10-15,17H2,1H3/t20-/m1/s1
InChIKeyMTNQTFAVXCQQGF-HXUWFJFHSA-N
XLogP4.95
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride
CID 171172530
(3S)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189657
(3R)-3-(3-ethoxy-4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189208
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4-methylpentyl]piperazine
CID 171311115
1-[(1S)-1-(4-ethoxy-3-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167191
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280598
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
1-[(1R)-3-fluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propyl]piperazine
CID 171172841
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171280600
2-ethoxy-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168746
1-[(1R)-1-(3-methoxy-4-phenylmethoxyphenyl)pentyl]piperazine
CID 171308355
1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305499

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171172152) is 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is CCOc1cc([C@@H](CCC(F)(F)F)N2CCNCC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is MTNQTFAVXCQQGF-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c1-2-29-22-16-19(8-9-21(22)30-17-18-6-4-3-5-7-18)20(10-11-23(24,25)26)28-14-12-27-13-15-28/h3-9,16,20,27H,2,10-15,17H2,1H3/t20-/m1/s1.
What are the key properties of 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 422.49 g/mol, XLogP of 4.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171172152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).