(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C18H14BrF3N4O5 — CID 4158930

IUPAC(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H14BrF3N4O5/c19-13-4-2-1-3-12(13)17(27)24-7-5-23(6-8-24)16-14(25(28)29)9-11(18(20,21)22)10-15(16)26(30)31/h1-4,9-10H,5-8H2
InChIKeyFTUNUYFYUJJZOR-UHFFFAOYSA-N
MW503.23 g/mol
LogP4.25
Rot. Bonds4

About (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 4158930) has the molecular formula C18H14BrF3N4O5 and a molecular weight of 503.23 g/mol. Its IUPAC name is (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID4158930
Molecular FormulaC18H14BrF3N4O5
Molecular Weight503.23 g/mol
Exact Mass502.01
IUPAC Name(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESO=C(c1ccccc1Br)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H14BrF3N4O5/c19-13-4-2-1-3-12(13)17(27)24-7-5-23(6-8-24)16-14(25(28)29)9-11(18(20,21)22)10-15(16)26(30)31/h1-4,9-10H,5-8H2
InChIKeyFTUNUYFYUJJZOR-UHFFFAOYSA-N
XLogP4.25
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.23
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 5161589
(2-bromophenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 175596351
(2-bromophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
CID 3928743
(2-bromo-5-methoxyphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30699063
(3-bromo-2-hydroxy-5-methylphenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 60550718
(2,6-difluorophenyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 43008433
(4-bromo-3-methoxynaphthalen-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 21168863
[4-(3-amino-4-nitrophenyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 66863894
2-[4-(2-methoxybenzoyl)piperazin-1-yl]-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
CID 118726621
1-[2-nitro-4-(trifluoromethyl)benzoyl]piperidine-4-carboxylic acid
CID 119166123
[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-pyridin-2-ylmethanone
CID 9431923
(4-chloro-2-nitrophenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 1321658

Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 4158930) is (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is O=C(c1ccccc1Br)N1CCN(c2c([N+](=O)[O-])cc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is FTUNUYFYUJJZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF3N4O5/c19-13-4-2-1-3-12(13)17(27)24-7-5-23(6-8-24)16-14(25(28)29)9-11(18(20,21)22)10-15(16)26(30)31/h1-4,9-10H,5-8H2.
What are the key properties of (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
(2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 503.23 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)-[4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4158930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).