2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide

C17H15F3N2O4 — CID 30350010

IUPAC2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
SMILESCc1c(C(=O)NCCOc2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O4/c1-11-14(6-3-7-15(11)22(24)25)16(23)21-8-9-26-13-5-2-4-12(10-13)17(18,19)20/h2-7,10H,8-9H2,1H3,(H,21,23)
InChIKeyFYIVVCAIPVOSLJ-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.73
Rot. Bonds6

About 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide

2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide (PubChem CID 30350010) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
PubChem CID30350010
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
SMILESCc1c(C(=O)NCCOc2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H15F3N2O4/c1-11-14(6-3-7-15(11)22(24)25)16(23)21-8-9-26-13-5-2-4-12(10-13)17(18,19)20/h2-7,10H,8-9H2,1H3,(H,21,23)
InChIKeyFYIVVCAIPVOSLJ-UHFFFAOYSA-N
XLogP3.73
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide?
The IUPAC name of 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide (CID 30350010) is 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide.
What is the SMILES notation for 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide?
The canonical SMILES for 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide is Cc1c(C(=O)NCCOc2cccc(C(F)(F)F)c2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide?
The InChIKey is FYIVVCAIPVOSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-11-14(6-3-7-15(11)22(24)25)16(23)21-8-9-26-13-5-2-4-12(10-13)17(18,19)20/h2-7,10H,8-9H2,1H3,(H,21,23).
What are the key properties of 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide?
2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide has a molecular weight of 368.31 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide is sourced from PubChem (CID 30350010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).