2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol

C18H19F3N2O3 — CID 171287430

IUPAC2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1
InChIInChI=1S/C18H19F3N2O3/c19-18(20,21)26-14-4-1-12(2-5-14)17(23-9-7-22-8-10-23)15-11-13(24)3-6-16(15)25/h1-6,11,17,22,24-25H,7-10H2/t17-/m1/s1
InChIKeyCJRQXSPWHAKJFQ-QGZVFWFLSA-N
MW368.36 g/mol
LogP2.99
Rot. Bonds4

About 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol

2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol (PubChem CID 171287430) has the molecular formula C18H19F3N2O3 and a molecular weight of 368.36 g/mol. Its IUPAC name is 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol.

Molecular Properties

Compound Name2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol
PubChem CID171287430
Molecular FormulaC18H19F3N2O3
Molecular Weight368.36 g/mol
Exact Mass368.13
IUPAC Name2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol
SMILESOc1ccc(O)c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1
InChIInChI=1S/C18H19F3N2O3/c19-18(20,21)26-14-4-1-12(2-5-14)17(23-9-7-22-8-10-23)15-11-13(24)3-6-16(15)25/h1-6,11,17,22,24-25H,7-10H2/t17-/m1/s1
InChIKeyCJRQXSPWHAKJFQ-QGZVFWFLSA-N
XLogP2.99
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,3-diol;dihydrochloride
CID 171274039
4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272564
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-4-(trifluoromethylsulfanyl)phenol
CID 171301860
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
3-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,2-diol;dihydrochloride
CID 171274700
1-[(R)-[2-fluoro-5-(trifluoromethoxy)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296726
2,4-dibromo-6-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272161
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171272277
1-[(R)-[4-fluoro-2-(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292497
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171296503
4-bromo-2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]-6-(trifluoromethyl)phenol;dihydrochloride
CID 171301901
1-[(R)-[2,5-bis(trifluoromethyl)phenyl]-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171292369

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol?
The IUPAC name of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol (CID 171287430) is 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol.
What is the SMILES notation for 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol?
The canonical SMILES for 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol is Oc1ccc(O)c([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)c1.
What is the InChIKey of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol?
The InChIKey is CJRQXSPWHAKJFQ-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H19F3N2O3/c19-18(20,21)26-14-4-1-12(2-5-14)17(23-9-7-22-8-10-23)15-11-13(24)3-6-16(15)25/h1-6,11,17,22,24-25H,7-10H2/t17-/m1/s1.
What are the key properties of 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol?
2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol has a molecular weight of 368.36 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]benzene-1,4-diol is sourced from PubChem (CID 171287430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).