N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

C21H14BrF3N2O5 — CID 16761451

IUPACN-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(Br)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14BrF3N2O5/c1-31-19-9-12(20(28)26-15-4-2-3-14(22)11-15)5-7-18(19)32-17-8-6-13(21(23,24)25)10-16(17)27(29)30/h2-11H,1H3,(H,26,28)
InChIKeyJNHONTLHCZPTJP-UHFFFAOYSA-N
MW511.25 g/mol
LogP6.43
Rot. Bonds6

About N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (PubChem CID 16761451) has the molecular formula C21H14BrF3N2O5 and a molecular weight of 511.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
PubChem CID16761451
Molecular FormulaC21H14BrF3N2O5
Molecular Weight511.25 g/mol
Exact Mass510.00
IUPAC NameN-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOc1cc(C(=O)Nc2cccc(Br)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C21H14BrF3N2O5/c1-31-19-9-12(20(28)26-15-4-2-3-14(22)11-15)5-7-18(19)32-17-8-6-13(21(23,24)25)10-16(17)27(29)30/h2-11H,1H3,(H,26,28)
InChIKeyJNHONTLHCZPTJP-UHFFFAOYSA-N
XLogP6.43
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.25
LogP ≤ 56.43
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

3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1255593
3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 132957395
3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761441
N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1328913
N-(4-methoxyphenyl)-3-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250349
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
3-methoxy-N-[2-[(4-methoxyphenyl)methoxy]-5-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761442
4-(4-chloro-2-nitrophenoxy)-N-(4-fluoro-3-nitrophenyl)-3-methoxybenzamide
CID 26696729
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-[3-[(2-methoxyacetyl)amino]phenyl]benzamide
CID 55566996
[2-methoxy-4-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl] acetate
CID 17362444
3,4-dimethoxy-N-[(E)-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylideneamino]benzamide
CID 126332450
3,4-dimethoxy-N'-[2-nitro-4-(trifluoromethyl)phenyl]benzohydrazide
CID 29409295

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The IUPAC name of N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (CID 16761451) is N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.
What is the SMILES notation for N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The canonical SMILES for N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is COc1cc(C(=O)Nc2cccc(Br)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The InChIKey is JNHONTLHCZPTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3N2O5/c1-31-19-9-12(20(28)26-15-4-2-3-14(22)11-15)5-7-18(19)32-17-8-6-13(21(23,24)25)10-16(17)27(29)30/h2-11H,1H3,(H,26,28).
What are the key properties of N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 511.25 g/mol, XLogP of 6.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 16761451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).