methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate

C17H12BrF3N2O5 — CID 86637965

IUPACmethyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1N(Cc1ccc(Br)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O5/c1-28-15(24)12-3-2-4-13(23(26)27)14(12)22(16(25)17(19,20)21)9-10-5-7-11(18)8-6-10/h2-8H,9H2,1H3
InChIKeyWPPWPSHCLIKOIU-UHFFFAOYSA-N
MW461.19 g/mol
LogP4.24
Rot. Bonds5

About methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate

methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate (PubChem CID 86637965) has the molecular formula C17H12BrF3N2O5 and a molecular weight of 461.19 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate
PubChem CID86637965
Molecular FormulaC17H12BrF3N2O5
Molecular Weight461.19 g/mol
Exact Mass459.99
IUPAC Namemethyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1N(Cc1ccc(Br)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C17H12BrF3N2O5/c1-28-15(24)12-3-2-4-13(23(26)27)14(12)22(16(25)17(19,20)21)9-10-5-7-11(18)8-6-10/h2-8H,9H2,1H3
InChIKeyWPPWPSHCLIKOIU-UHFFFAOYSA-N
XLogP4.24
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.19
LogP ≤ 54.24
H-Bond Donors ≤ 50
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

methyl 2-[[4-(2-cyanophenyl)phenyl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 10874596
fluoromethane;methyl 2-nitrobenzoate;1,1,1-trifluoroethane
CID 159234474
methyl 2-[bromo(dihydroxy)methyl]-3-nitrobenzoate
CID 143994385
methyl 2-amino-3-nitrobenzoate;methyl 2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-nitrobenzoate
CID 160943695
methyl 2-[(4-methoxycarbonylphenyl)sulfonyl-methylamino]-3-nitrobenzoate
CID 101078520
methyl 3-bromo-4-[[(E)-but-2-enyl]-(2,2,2-trifluoroacetyl)amino]-5-nitrobenzoate
CID 87886321
methyl 2-[2-(4-bromophenyl)-1-nitrooxyethyl]benzoate
CID 15205881
N-[(4-bromophenyl)methyl]-2-nitrobenzamide
CID 60582772
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
1-(4-bromophenyl)-N-[(2-fluoro-3-nitrophenyl)methyl]-N-methylmethanamine
CID 107348163
methyl 2-(2-nitrobenzoyl)benzoate
CID 174908464
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate?
The IUPAC name of methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate (CID 86637965) is methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate?
The canonical SMILES for methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1N(Cc1ccc(Br)cc1)C(=O)C(F)(F)F.
What is the InChIKey of methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate?
The InChIKey is WPPWPSHCLIKOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O5/c1-28-15(24)12-3-2-4-13(23(26)27)14(12)22(16(25)17(19,20)21)9-10-5-7-11(18)8-6-10/h2-8H,9H2,1H3.
What are the key properties of methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate?
methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate has a molecular weight of 461.19 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)methyl-(2,2,2-trifluoroacetyl)amino]-3-nitrobenzoate is sourced from PubChem (CID 86637965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).