[(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid

C15H18BrF3N4O4 — CID 174219943

IUPAC[(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid
SMILESCN(C[C@H]1CN(c2c([N+](=O)[O-])ccc(Br)c2C(F)(F)F)CCN1C)C(=O)O
InChIInChI=1S/C15H18BrF3N4O4/c1-20-5-6-22(8-9(20)7-21(2)14(24)25)13-11(23(26)27)4-3-10(16)12(13)15(17,18)19/h3-4,9H,5-8H2,1-2H3,(H,24,25)/t9-/m0/s1
InChIKeyWKEDWUXQYLPHLM-VIFPVBQESA-N
MW455.23 g/mol
LogP3.11
Rot. Bonds4

About [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid

[(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid (PubChem CID 174219943) has the molecular formula C15H18BrF3N4O4 and a molecular weight of 455.23 g/mol. Its IUPAC name is [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid
PubChem CID174219943
Molecular FormulaC15H18BrF3N4O4
Molecular Weight455.23 g/mol
Exact Mass454.05
IUPAC Name[(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid
SMILESCN(C[C@H]1CN(c2c([N+](=O)[O-])ccc(Br)c2C(F)(F)F)CCN1C)C(=O)O
InChIInChI=1S/C15H18BrF3N4O4/c1-20-5-6-22(8-9(20)7-21(2)14(24)25)13-11(23(26)27)4-3-10(16)12(13)15(17,18)19/h3-4,9H,5-8H2,1-2H3,(H,24,25)/t9-/m0/s1
InChIKeyWKEDWUXQYLPHLM-VIFPVBQESA-N
XLogP3.11
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-bromo-1-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]ethanone
CID 171003276
tert-butyl N-methyl-N-[[(2R)-4-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]morpholin-2-yl]methyl]carbamate
CID 167194383
4-(4-bromo-2-nitrophenyl)-2-ethyl-1-methylpiperazine
CID 63603728
(2R)-4-(2-bromo-3-chloro-6-nitrophenyl)-2-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175748750
(8R,8aS)-2-[6-nitro-3-phenoxy-2-(trifluoromethyl)phenyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-8-ol
CID 167171094
6-(3-ethyl-4-methylpiperazin-1-yl)-5-nitropyridin-2-amine
CID 80834838
N-[[(3S)-1-[3-(2-fluorophenoxy)-6-nitro-2-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 163381516
2-[methyl-[1-[2-nitro-4-(trifluoromethyl)phenyl]azepan-4-yl]amino]acetic acid
CID 122062406
(1-methylpyrrolidin-2-yl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 133279907
2-[6-bromo-3-nitro-2-(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 171000450
4-bromo-N-(cyclopentylmethyl)-N-methyl-3-nitrobenzamide
CID 63632321
[1-(4-bromo-2-nitrophenyl)piperidin-4-yl]-methylcarbamic acid
CID 67992125

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid (CID 174219943) is [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid is CN(C[C@H]1CN(c2c([N+](=O)[O-])ccc(Br)c2C(F)(F)F)CCN1C)C(=O)O.
What is the InChIKey of [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid?
The InChIKey is WKEDWUXQYLPHLM-VIFPVBQESA-N. The full InChI is InChI=1S/C15H18BrF3N4O4/c1-20-5-6-22(8-9(20)7-21(2)14(24)25)13-11(23(26)27)4-3-10(16)12(13)15(17,18)19/h3-4,9H,5-8H2,1-2H3,(H,24,25)/t9-/m0/s1.
What are the key properties of [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid?
[(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid has a molecular weight of 455.23 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-bromo-6-nitro-2-(trifluoromethyl)phenyl]-1-methylpiperazin-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 174219943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).