4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol

C12H15BrClFN2O — CID 171297725

IUPAC4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15BrClFN2O/c13-8-5-9(12(18)10(14)6-8)11(7-15)17-3-1-16-2-4-17/h5-6,11,16,18H,1-4,7H2/t11-/m0/s1
InChIKeyUBKVJYLGMZIDCD-NSHDSACASA-N
MW337.62 g/mol
LogP2.72
Rot. Bonds3

About 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol

4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol (PubChem CID 171297725) has the molecular formula C12H15BrClFN2O and a molecular weight of 337.62 g/mol. Its IUPAC name is 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
PubChem CID171297725
Molecular FormulaC12H15BrClFN2O
Molecular Weight337.62 g/mol
Exact Mass336.00
IUPAC Name4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
SMILESOc1c(Cl)cc(Br)cc1[C@H](CF)N1CCNCC1
InChIInChI=1S/C12H15BrClFN2O/c13-8-5-9(12(18)10(14)6-8)11(7-15)17-3-1-16-2-4-17/h5-6,11,16,18H,1-4,7H2/t11-/m0/s1
InChIKeyUBKVJYLGMZIDCD-NSHDSACASA-N
XLogP2.72
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.62
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171297743
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
4-bromo-2-chloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300233
4-bromo-2-chloro-6-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]phenol
CID 171300202
2-bromo-4-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298165
2-bromo-4-chloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300644
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2-fluoroethyl]piperazine
CID 171182413
2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171182500
4-chloro-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171299645
2,3-dichloro-6-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171300924
5-bromo-2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171181875
2,3-dichloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol
CID 171298445

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The IUPAC name of 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol (CID 171297725) is 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol.
What is the SMILES notation for 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The canonical SMILES for 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol is Oc1c(Cl)cc(Br)cc1[C@H](CF)N1CCNCC1.
What is the InChIKey of 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
The InChIKey is UBKVJYLGMZIDCD-NSHDSACASA-N. The full InChI is InChI=1S/C12H15BrClFN2O/c13-8-5-9(12(18)10(14)6-8)11(7-15)17-3-1-16-2-4-17/h5-6,11,16,18H,1-4,7H2/t11-/m0/s1.
What are the key properties of 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol?
4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol has a molecular weight of 337.62 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol is sourced from PubChem (CID 171297725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).