2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

C14H17BrF3N3O3 — CID 171303070

IUPAC2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H17BrF3N3O3/c15-11-8-9(21(23)24)7-10(13(11)22)12(1-2-14(16,17)18)20-5-3-19-4-6-20/h7-8,12,19,22H,1-6H2/t12-/m0/s1
InChIKeyKEQYZMMRYXGKMC-LBPRGKRZSA-N
MW412.21 g/mol
LogP3.35
Rot. Bonds5

About 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol

2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (PubChem CID 171303070) has the molecular formula C14H17BrF3N3O3 and a molecular weight of 412.21 g/mol. Its IUPAC name is 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.

Molecular Properties

Compound Name2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
PubChem CID171303070
Molecular FormulaC14H17BrF3N3O3
Molecular Weight412.21 g/mol
Exact Mass411.04
IUPAC Name2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
SMILESO=[N+]([O-])c1cc(Br)c(O)c([C@H](CCC(F)(F)F)N2CCNCC2)c1
InChIInChI=1S/C14H17BrF3N3O3/c15-11-8-9(21(23)24)7-10(13(11)22)12(1-2-14(16,17)18)20-5-3-19-4-6-20/h7-8,12,19,22H,1-6H2/t12-/m0/s1
InChIKeyKEQYZMMRYXGKMC-LBPRGKRZSA-N
XLogP3.35
TPSA78.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.21
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-nitro-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171304163
2-bromo-6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171282337
2-bromo-6-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-nitrophenol;dihydrochloride
CID 171294957
2-bromo-4-nitro-6-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171294926
2-bromo-6-[(R)-cyclopropyl(piperazin-1-yl)methyl]-4-nitrophenol;dihydrochloride
CID 171294941
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
1-[(1R)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine
CID 171303278
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-nitrophenol
CID 171294946
2-fluoro-4-nitro-6-[(1R)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171301477
1-[(1S)-4,4,4-trifluoro-1-(4-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171302315
4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171163907
2-methoxy-4-nitro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171296803

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The IUPAC name of 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol (CID 171303070) is 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol.
What is the SMILES notation for 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The canonical SMILES for 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is O=[N+]([O-])c1cc(Br)c(O)c([C@H](CCC(F)(F)F)N2CCNCC2)c1.
What is the InChIKey of 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
The InChIKey is KEQYZMMRYXGKMC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrF3N3O3/c15-11-8-9(21(23)24)7-10(13(11)22)12(1-2-14(16,17)18)20-5-3-19-4-6-20/h7-8,12,19,22H,1-6H2/t12-/m0/s1.
What are the key properties of 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol?
2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol has a molecular weight of 412.21 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-nitro-6-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol is sourced from PubChem (CID 171303070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).