methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate

C16H12F4N2O4 — CID 60505443

IUPACmethyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(F)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F4N2O4/c1-26-15(23)12-7-11(4-5-14(12)22(24)25)21-8-9-2-3-10(17)6-13(9)16(18,19)20/h2-7,21H,8H2,1H3
InChIKeyNJVIUMTWTBSTFY-UHFFFAOYSA-N
MW372.27 g/mol
LogP4.15
Rot. Bonds5

About methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate

methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate (PubChem CID 60505443) has the molecular formula C16H12F4N2O4 and a molecular weight of 372.27 g/mol. Its IUPAC name is methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate
PubChem CID60505443
Molecular FormulaC16H12F4N2O4
Molecular Weight372.27 g/mol
Exact Mass372.07
IUPAC Namemethyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCc2ccc(F)cc2C(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H12F4N2O4/c1-26-15(23)12-7-11(4-5-14(12)22(24)25)21-8-9-2-3-10(17)6-13(9)16(18,19)20/h2-7,21H,8H2,1H3
InChIKeyNJVIUMTWTBSTFY-UHFFFAOYSA-N
XLogP4.15
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.27
LogP ≤ 54.15
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

methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
CID 36531942
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
methyl 2-chloro-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 43672668
methyl 2-amino-5-[(2,4-difluorophenyl)methylamino]benzoate
CID 62227778
3-chloro-N-[(4-fluoro-2-methylphenyl)methyl]-4-nitroaniline
CID 82864156
methyl 5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrobenzoate
CID 133406078
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225
3-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]-4-methylaniline
CID 43443574
4-fluoro-N-[(5-fluoro-2-nitrophenyl)methyl]aniline
CID 43443560
methyl 5-hydroxy-2-nitro-4-(trifluoromethyl)benzoate
CID 15109491
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
methyl 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
CID 36523126

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate (CID 60505443) is methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate is COC(=O)c1cc(NCc2ccc(F)cc2C(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate?
The InChIKey is NJVIUMTWTBSTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F4N2O4/c1-26-15(23)12-7-11(4-5-14(12)22(24)25)21-8-9-2-3-10(17)6-13(9)16(18,19)20/h2-7,21H,8H2,1H3.
What are the key properties of methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate?
methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate has a molecular weight of 372.27 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate is sourced from PubChem (CID 60505443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).