4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

C14H18BrF3N2O — CID 171169274

IUPAC4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESOc1ccc(Br)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H18BrF3N2O/c15-12-2-1-10(21)9-11(12)13(3-4-14(16,17)18)20-7-5-19-6-8-20/h1-2,9,13,19,21H,3-8H2/t13-/m1/s1
InChIKeyYDUDFNGVAGNPHQ-CYBMUJFWSA-N
MW367.21 g/mol
LogP3.44
Rot. Bonds4

About 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (PubChem CID 171169274) has the molecular formula C14H18BrF3N2O and a molecular weight of 367.21 g/mol. Its IUPAC name is 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
PubChem CID171169274
Molecular FormulaC14H18BrF3N2O
Molecular Weight367.21 g/mol
Exact Mass366.06
IUPAC Name4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESOc1ccc(Br)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H18BrF3N2O/c15-12-2-1-10(21)9-11(12)13(3-4-14(16,17)18)20-7-5-19-6-8-20/h1-2,9,13,19,21H,3-8H2/t13-/m1/s1
InChIKeyYDUDFNGVAGNPHQ-CYBMUJFWSA-N
XLogP3.44
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (CID 171169274) is 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is Oc1ccc(Br)c([C@@H](CCC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The InChIKey is YDUDFNGVAGNPHQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18BrF3N2O/c15-12-2-1-10(21)9-11(12)13(3-4-14(16,17)18)20-7-5-19-6-8-20/h1-2,9,13,19,21H,3-8H2/t13-/m1/s1.
What are the key properties of 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol has a molecular weight of 367.21 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171169274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).