3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide

C17H14F4N2O4 — CID 55803074

IUPAC3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
SMILESCc1c(F)cc(C(=O)NCCOc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F4N2O4/c1-10-14(18)8-11(9-15(10)23(25)26)16(24)22-6-7-27-13-4-2-12(3-5-13)17(19,20)21/h2-5,8-9H,6-7H2,1H3,(H,22,24)
InChIKeyBEQCIIFOEPIJRV-UHFFFAOYSA-N
MW386.30 g/mol
LogP3.87
Rot. Bonds6

About 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide

3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide (PubChem CID 55803074) has the molecular formula C17H14F4N2O4 and a molecular weight of 386.30 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
PubChem CID55803074
Molecular FormulaC17H14F4N2O4
Molecular Weight386.30 g/mol
Exact Mass386.09
IUPAC Name3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
SMILESCc1c(F)cc(C(=O)NCCOc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H14F4N2O4/c1-10-14(18)8-11(9-15(10)23(25)26)16(24)22-6-7-27-13-4-2-12(3-5-13)17(19,20)21/h2-5,8-9H,6-7H2,1H3,(H,22,24)
InChIKeyBEQCIIFOEPIJRV-UHFFFAOYSA-N
XLogP3.87
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.30
LogP ≤ 53.87
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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Related Compounds

3-nitro-4-pyrrolidin-1-yl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 55803355
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
CID 27861722
N-[2-(4-chlorophenyl)sulfanylethyl]-3-fluoro-4-methyl-5-nitrobenzamide
CID 55773702
1-(4-nitrophenyl)-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyrazole-4-carboxamide
CID 55803139
4-methoxy-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 41442755
N-[2-(3-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 27859219
4-chloro-N-[2-(4-methoxyphenoxy)ethyl]-3-nitrobenzamide
CID 51232675
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
CID 60583664
4-fluoro-N-[2-oxo-2-[2-[4-(trifluoromethyl)phenoxy]ethylamino]ethyl]benzamide
CID 47059246
4-ethoxy-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30350028
3-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-4-nitrobenzamide
CID 115700380

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
The IUPAC name of 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide (CID 55803074) is 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide.
What is the SMILES notation for 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
The canonical SMILES for 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide is Cc1c(F)cc(C(=O)NCCOc2ccc(C(F)(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
The InChIKey is BEQCIIFOEPIJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N2O4/c1-10-14(18)8-11(9-15(10)23(25)26)16(24)22-6-7-27-13-4-2-12(3-5-13)17(19,20)21/h2-5,8-9H,6-7H2,1H3,(H,22,24).
What are the key properties of 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide?
3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide has a molecular weight of 386.30 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-nitro-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]benzamide is sourced from PubChem (CID 55803074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).