3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid

C10H10ClFN2O4 — CID 66077361

IUPAC3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1cc(F)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10ClFN2O4/c1-5(10(15)16)4-13-8-3-7(12)6(11)2-9(8)14(17)18/h2-3,5,13H,4H2,1H3,(H,15,16)
InChIKeyBJPDIVJTGUDPMA-UHFFFAOYSA-N
MW276.65 g/mol
LogP2.52
Rot. Bonds5

About 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid

3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid (PubChem CID 66077361) has the molecular formula C10H10ClFN2O4 and a molecular weight of 276.65 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
PubChem CID66077361
Molecular FormulaC10H10ClFN2O4
Molecular Weight276.65 g/mol
Exact Mass276.03
IUPAC Name3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
SMILESCC(CNc1cc(F)c(Cl)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C10H10ClFN2O4/c1-5(10(15)16)4-13-8-3-7(12)6(11)2-9(8)14(17)18/h2-3,5,13H,4H2,1H3,(H,15,16)
InChIKeyBJPDIVJTGUDPMA-UHFFFAOYSA-N
XLogP2.52
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.65
LogP ≤ 52.52
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

2-(4-chloro-5-fluoro-2-nitroanilino)pentanoic acid
CID 66078528
2-(4-chloro-5-fluoro-2-nitroanilino)-3-methoxypropanoic acid
CID 81078775
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
3-(5-bromo-2-nitroanilino)-2-methylpropanoic acid
CID 65341666
3-(2-fluoro-4-nitroanilino)-2-methylpropanoic acid
CID 62675552
3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
3-[4-(dimethylcarbamoyl)-2-nitroanilino]-2-methylpropanoic acid
CID 82989398
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
2-fluoro-4-(2-methoxypropylamino)-5-nitrobenzoic acid
CID 102698556
[1-[(4-chloro-5-fluoro-2-nitroanilino)methyl]cyclohexyl]methanol
CID 103967307
4-(5-bromo-4-fluoro-2-nitroanilino)-2-methylbutanoic acid
CID 116736670

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid (CID 66077361) is 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid is CC(CNc1cc(F)c(Cl)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid?
The InChIKey is BJPDIVJTGUDPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClFN2O4/c1-5(10(15)16)4-13-8-3-7(12)6(11)2-9(8)14(17)18/h2-3,5,13H,4H2,1H3,(H,15,16).
What are the key properties of 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid?
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid has a molecular weight of 276.65 g/mol, XLogP of 2.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid is sourced from PubChem (CID 66077361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).