2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

C20H22BrF3N2O3 — CID 171291752

IUPAC2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESCCOc1cc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(Br)c1O
InChIInChI=1S/C20H22BrF3N2O3/c1-2-28-17-12-14(11-16(21)19(17)27)18(26-9-7-25-8-10-26)13-3-5-15(6-4-13)29-20(22,23)24/h3-6,11-12,18,25,27H,2,7-10H2,1H3/t18-/m1/s1
InChIKeyKPCAVLLKYIZFMU-GOSISDBHSA-N
MW475.31 g/mol
LogP4.45
Rot. Bonds6

About 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol

2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (PubChem CID 171291752) has the molecular formula C20H22BrF3N2O3 and a molecular weight of 475.31 g/mol. Its IUPAC name is 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.

Molecular Properties

Compound Name2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
PubChem CID171291752
Molecular FormulaC20H22BrF3N2O3
Molecular Weight475.31 g/mol
Exact Mass474.08
IUPAC Name2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
SMILESCCOc1cc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(Br)c1O
InChIInChI=1S/C20H22BrF3N2O3/c1-2-28-17-12-14(11-16(21)19(17)27)18(26-9-7-25-8-10-26)13-3-5-15(6-4-13)29-20(22,23)24/h3-6,11-12,18,25,27H,2,7-10H2,1H3/t18-/m1/s1
InChIKeyKPCAVLLKYIZFMU-GOSISDBHSA-N
XLogP4.45
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.31
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(S)-(3-ethoxy-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171280909
1-[(S)-(5-bromo-2-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171278489
2,6-diiodo-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol
CID 171296503
1-[(R)-(3,4-dibromophenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171296275
1-[(S)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 171278079
2-bromo-6-ethoxy-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171180025
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)-(3-bromo-4-methoxyphenyl)-[4-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171290705
2,6-ditert-butyl-4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol;dihydrochloride
CID 171272278
1-[bis[4-(trifluoromethoxy)phenyl]methyl]piperazine
CID 18348182
2-bromo-6-ethoxy-4-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171302823

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The IUPAC name of 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol (CID 171291752) is 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol.
What is the SMILES notation for 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The canonical SMILES for 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is CCOc1cc([C@@H](c2ccc(OC(F)(F)F)cc2)N2CCNCC2)cc(Br)c1O.
What is the InChIKey of 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
The InChIKey is KPCAVLLKYIZFMU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22BrF3N2O3/c1-2-28-17-12-14(11-16(21)19(17)27)18(26-9-7-25-8-10-26)13-3-5-15(6-4-13)29-20(22,23)24/h3-6,11-12,18,25,27H,2,7-10H2,1H3/t18-/m1/s1.
What are the key properties of 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol?
2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol has a molecular weight of 475.31 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-ethoxy-4-[(R)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenol is sourced from PubChem (CID 171291752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).