3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid

C12H12ClFN2O4 — CID 66076782

IUPAC3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12ClFN2O4/c13-8-4-11(16(19)20)10(5-9(8)14)15-7-2-1-6(3-7)12(17)18/h4-7,15H,1-3H2,(H,17,18)
InChIKeyUAEYNFXGHXWFNO-UHFFFAOYSA-N
MW302.69 g/mol
LogP3.05
Rot. Bonds4

About 3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid

3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid (PubChem CID 66076782) has the molecular formula C12H12ClFN2O4 and a molecular weight of 302.69 g/mol. Its IUPAC name is 3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
PubChem CID66076782
Molecular FormulaC12H12ClFN2O4
Molecular Weight302.69 g/mol
Exact Mass302.05
IUPAC Name3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid
SMILESO=C(O)C1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H12ClFN2O4/c13-8-4-11(16(19)20)10(5-9(8)14)15-7-2-1-6(3-7)12(17)18/h4-7,15H,1-3H2,(H,17,18)
InChIKeyUAEYNFXGHXWFNO-UHFFFAOYSA-N
XLogP3.05
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.69
LogP ≤ 53.05
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

4-(4-chloro-5-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 66078530
cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322050
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309
cis-(1R,3S)-3-(5-chloro-2-methyl-4-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322001
4-[(2-chloro-5-nitro-4-pyridinyl)amino]cyclohexane-1-carboxylic acid;hydrochloride
CID 86692809
N-(4-chloro-5-fluoro-2-nitrophenyl)-1-ethylpiperidin-4-amine
CID 66077000
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
trans-(1S,2S)-4-(4,5-dichloro-2-nitroanilino)cyclopentane-1,2-diol
CID 67635057
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
4-chloro-5-fluoro-N-[(3-methylcyclopentyl)methyl]-2-nitroaniline
CID 107413976
[1-(4-chloro-5-fluoro-2-nitroanilino)-4-methylcyclohexyl]methanol
CID 66077597
[(1R,3R)-3-(4,5-dichloro-2-nitroanilino)cyclopentyl]methyl acetate
CID 173340151

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid?
The IUPAC name of 3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid (CID 66076782) is 3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid?
The canonical SMILES for 3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid is O=C(O)C1CCC(Nc2cc(F)c(Cl)cc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid?
The InChIKey is UAEYNFXGHXWFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O4/c13-8-4-11(16(19)20)10(5-9(8)14)15-7-2-1-6(3-7)12(17)18/h4-7,15H,1-3H2,(H,17,18).
What are the key properties of 3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid?
3-(4-chloro-5-fluoro-2-nitroanilino)cyclopentane-1-carboxylic acid has a molecular weight of 302.69 g/mol, XLogP of 3.05, 4 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)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 66076782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).