4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)

C17H21BrF6N2O5 — CID 46840062

IUPAC4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19BrN2O.2C2HF3O2/c1-2-15-5-7-16(8-6-15)10-11-9-12(14)3-4-13(11)17;2*3-2(4,5)1(6)7/h3-4,9,17H,2,5-8,10H2,1H3;2*(H,6,7)
InChIKeyLSJAYLCMPNMOEH-UHFFFAOYSA-N
MW527.26 g/mol
LogP3.56
Rot. Bonds3

About 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)

4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46840062) has the molecular formula C17H21BrF6N2O5 and a molecular weight of 527.26 g/mol. Its IUPAC name is 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
PubChem CID46840062
Molecular FormulaC17H21BrF6N2O5
Molecular Weight527.26 g/mol
Exact Mass526.05
IUPAC Name4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCCN1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19BrN2O.2C2HF3O2/c1-2-15-5-7-16(8-6-15)10-11-9-12(14)3-4-13(11)17;2*3-2(4,5)1(6)7/h3-4,9,17H,2,5-8,10H2,1H3;2*(H,6,7)
InChIKeyLSJAYLCMPNMOEH-UHFFFAOYSA-N
XLogP3.56
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.26
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-((4-(Benzyl(ethyl)amino)piperidin-1-yl)methyl)-4-bromophenol oxalate
CID 17369361
4-Bromo-2-[(4-ethyl-1-piperazinyl)methyl]phenol
CID 782390
2,4-Dibromo-6-[(4-ethylpiperazin-1-yl)methyl]phenol
CID 1378307
4-Bromo-2-({4-[(4-ethylphenyl)methyl]piperazin-1-YL}methyl)phenol
CID 1371695
4-Bromo-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17367378
Cambridge id 5429996
CID 1376500
4-Bromo-2-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 2886065
4-Bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 17387254
4-Bromo-2-{[4-(3-fluorobenzyl)piperazin-1-yl]methyl}phenol
CID 1370534
2-[[4-(5-Bicyclo[2.2.1]hept-2-enylmethyl)piperazin-1-yl]methyl]-4-bromophenol
CID 2887025
4-Bromo-2-[[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]phenol
CID 1371216
N,N'-Bis(5-bromo-2-hydroxybenzyl)ethylenediamine diacetic acid
CID 124920

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) (CID 46840062) is 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) is CCN1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LSJAYLCMPNMOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O.2C2HF3O2/c1-2-15-5-7-16(8-6-15)10-11-9-12(14)3-4-13(11)17;2*3-2(4,5)1(6)7/h3-4,9,17H,2,5-8,10H2,1H3;2*(H,6,7).
What are the key properties of 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 527.26 g/mol, XLogP of 3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-ethylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46840062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).