3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid

C14H11FN2O4 — CID 82769152

IUPAC3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid
SMILESCN(c1ccc(F)cc1)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O4/c1-16(11-5-3-10(15)4-6-11)13-8-9(14(18)19)2-7-12(13)17(20)21/h2-8H,1H3,(H,18,19)
InChIKeyOLITZMBAJWRXKU-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.20
Rot. Bonds4

About 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid

3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid (PubChem CID 82769152) has the molecular formula C14H11FN2O4 and a molecular weight of 290.25 g/mol. Its IUPAC name is 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid
PubChem CID82769152
Molecular FormulaC14H11FN2O4
Molecular Weight290.25 g/mol
Exact Mass290.07
IUPAC Name3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid
SMILESCN(c1ccc(F)cc1)c1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H11FN2O4/c1-16(11-5-3-10(15)4-6-11)13-8-9(14(18)19)2-7-12(13)17(20)21/h2-8H,1H3,(H,18,19)
InChIKeyOLITZMBAJWRXKU-UHFFFAOYSA-N
XLogP3.20
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.20
H-Bond Donors ≤ 51
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

3-(N-methylanilino)-4-nitrobenzoic acid
CID 82784151
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
3-[2,2-dimethylpropyl(methyl)amino]-4-nitrobenzoic acid
CID 82783893
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
3-fluoro-N-(4-fluorophenyl)-N-methyl-4-nitrobenzamide
CID 62682016
3-[cycloheptyl(methyl)amino]-4-nitrobenzoic acid
CID 82769878
5-(4-fluoro-N-methylanilino)-2-nitrobenzonitrile
CID 115501128
3-(N-ethylanilino)-4-nitrobenzoic acid
CID 82769870
3-[3-methoxypropyl(methyl)amino]-4-nitrobenzoic acid
CID 82784437
3-[methyl(2-methylsulfanylethyl)amino]-4-nitrobenzoic acid
CID 112660333
3-[methyl(2-methylbutyl)amino]-4-nitrobenzoic acid
CID 82783946
3-[ethyl(2-hydroxyethyl)amino]-4-nitrobenzoic acid
CID 82784297

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid?
The IUPAC name of 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid (CID 82769152) is 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid is CN(c1ccc(F)cc1)c1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid?
The InChIKey is OLITZMBAJWRXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2O4/c1-16(11-5-3-10(15)4-6-11)13-8-9(14(18)19)2-7-12(13)17(20)21/h2-8H,1H3,(H,18,19).
What are the key properties of 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid?
3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid has a molecular weight of 290.25 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-N-methylanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 82769152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).