2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid

C14H11FN2O4 — CID 28970942

IUPAC2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCc1cccc(F)c1
InChIInChI=1S/C14H11FN2O4/c15-10-3-1-2-9(6-10)8-16-13-5-4-11(17(20)21)7-12(13)14(18)19/h1-7,16H,8H2,(H,18,19)
InChIKeyUPIFMHNAZIODRT-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.04
Rot. Bonds5

About 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid

2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid (PubChem CID 28970942) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
PubChem CID28970942
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
SMILESO=C(O)c1cc([N+](=O)[O-])ccc1NCc1cccc(F)c1
InChIInChI=1S/C14H11FN2O4/c15-10-3-1-2-9(6-10)8-16-13-5-4-11(17(20)21)7-12(13)14(18)19/h1-7,16H,8H2,(H,18,19)
InChIKeyUPIFMHNAZIODRT-UHFFFAOYSA-N
XLogP3.04
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
CID 110881543
2-(benzylamino)-N-[(4-fluorophenyl)methyl]-5-nitrobenzamide
CID 7551323
2,3-difluoro-4-[(3-fluorophenyl)methylamino]benzoic acid
CID 79837694
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
2-(furan-2-ylmethylamino)-5-nitrobenzoic acid
CID 2725579
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
[(1R)-1-cyanoethyl] 2-(benzylamino)-5-nitrobenzoate
CID 7825497

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid?
The IUPAC name of 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid (CID 28970942) is 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid is O=C(O)c1cc([N+](=O)[O-])ccc1NCc1cccc(F)c1.
What is the InChIKey of 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid?
The InChIKey is UPIFMHNAZIODRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c15-10-3-1-2-9(6-10)8-16-13-5-4-11(17(20)21)7-12(13)14(18)19/h1-7,16H,8H2,(H,18,19).
What are the key properties of 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid?
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid has a molecular weight of 290.25 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid is sourced from PubChem (CID 28970942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).