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

C16H19BrF6N2O5 — CID 46840104

IUPAC4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17BrN2O.2C2HF3O2/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16;2*3-2(4,5)1(6)7/h2-3,8,16H,4-7,9H2,1H3;2*(H,6,7)
InChIKeySLUUMHJZZQDFQG-UHFFFAOYSA-N
MW513.23 g/mol
LogP3.17
Rot. Bonds2

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

4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) (PubChem CID 46840104) has the molecular formula C16H19BrF6N2O5 and a molecular weight of 513.23 g/mol. Its IUPAC name is 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
PubChem CID46840104
Molecular FormulaC16H19BrF6N2O5
Molecular Weight513.23 g/mol
Exact Mass512.04
IUPAC Name4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C12H17BrN2O.2C2HF3O2/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16;2*3-2(4,5)1(6)7/h2-3,8,16H,4-7,9H2,1H3;2*(H,6,7)
InChIKeySLUUMHJZZQDFQG-UHFFFAOYSA-N
XLogP3.17
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.23
LogP ≤ 53.17
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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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) (CID 46840104) is 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) is CN1CCN(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-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is SLUUMHJZZQDFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O.2C2HF3O2/c1-14-4-6-15(7-5-14)9-10-8-11(13)2-3-12(10)16;2*3-2(4,5)1(6)7/h2-3,8,16H,4-7,9H2,1H3;2*(H,6,7).
What are the key properties of 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid)?
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 513.23 g/mol, XLogP of 3.17, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 46840104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).