methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate

C16H15FN2O4 — CID 36531942

IUPACmethyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCCc2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O4/c1-23-16(20)13-10-12(6-7-15(13)19(21)22)18-9-8-11-4-2-3-5-14(11)17/h2-7,10,18H,8-9H2,1H3
InChIKeyKNJVWILMYLBMII-UHFFFAOYSA-N
MW318.30 g/mol
LogP3.18
Rot. Bonds6

About methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate

methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate (PubChem CID 36531942) has the molecular formula C16H15FN2O4 and a molecular weight of 318.30 g/mol. Its IUPAC name is methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
PubChem CID36531942
Molecular FormulaC16H15FN2O4
Molecular Weight318.30 g/mol
Exact Mass318.10
IUPAC Namemethyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate
SMILESCOC(=O)c1cc(NCCc2ccccc2F)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN2O4/c1-23-16(20)13-10-12(6-7-15(13)19(21)22)18-9-8-11-4-2-3-5-14(11)17/h2-7,10,18H,8-9H2,1H3
InChIKeyKNJVWILMYLBMII-UHFFFAOYSA-N
XLogP3.18
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.30
LogP ≤ 53.18
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 2-nitro-5-(2-thiophen-2-ylethylamino)benzoate
CID 36523126
N-[2-(2-fluorophenyl)ethyl]-4-methoxy-2-nitroaniline
CID 29053854
methyl 5-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-nitrobenzoate
CID 60505443
sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
CID 142689334
5-chloro-N-[2-(2-fluorophenyl)ethyl]-2-nitroaniline
CID 115469570
methyl 5-[(1-hydroxycyclobutyl)methylamino]-2-nitrobenzoate
CID 133329818
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-2-nitrobenzoate
CID 36575420
methyl 5-[(5-methyl-1,3-oxazol-2-yl)methylamino]-2-nitrobenzoate
CID 75515225
3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63063133
4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107621608
2-fluoro-N-[2-(3-methyl-4-nitroanilino)ethyl]benzamide
CID 133271443

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate?
The IUPAC name of methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate (CID 36531942) is methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate?
The canonical SMILES for methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate is COC(=O)c1cc(NCCc2ccccc2F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate?
The InChIKey is KNJVWILMYLBMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4/c1-23-16(20)13-10-12(6-7-15(13)19(21)22)18-9-8-11-4-2-3-5-14(11)17/h2-7,10,18H,8-9H2,1H3.
What are the key properties of methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate?
methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate has a molecular weight of 318.30 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(2-fluorophenyl)ethylamino]-2-nitrobenzoate is sourced from PubChem (CID 36531942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).