1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid

C13H15FN2O4 — CID 115433256

IUPAC1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc([N+](=O)[O-])cc2F)CCCC1
InChIInChI=1S/C13H15FN2O4/c14-10-7-9(16(19)20)3-4-11(10)15-8-13(12(17)18)5-1-2-6-13/h3-4,7,15H,1-2,5-6,8H2,(H,17,18)
InChIKeyLYDYRCNOLYFSFU-UHFFFAOYSA-N
MW282.27 g/mol
LogP2.79
Rot. Bonds5

About 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid

1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid (PubChem CID 115433256) has the molecular formula C13H15FN2O4 and a molecular weight of 282.27 g/mol. Its IUPAC name is 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
PubChem CID115433256
Molecular FormulaC13H15FN2O4
Molecular Weight282.27 g/mol
Exact Mass282.10
IUPAC Name1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(CNc2ccc([N+](=O)[O-])cc2F)CCCC1
InChIInChI=1S/C13H15FN2O4/c14-10-7-9(16(19)20)3-4-11(10)15-8-13(12(17)18)5-1-2-6-13/h3-4,7,15H,1-2,5-6,8H2,(H,17,18)
InChIKeyLYDYRCNOLYFSFU-UHFFFAOYSA-N
XLogP2.79
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 52.79
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

1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
1-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 62404749
1-[(4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433296
2-[1-(2-fluoro-4-nitroanilino)cyclopentyl]acetic acid
CID 64700773
1-[(4-bromo-5-fluoro-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433287
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
2-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]-4-nitroaniline
CID 107269091
1-[(4-methyl-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436204
1-[(4-iodo-2-nitroanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436134
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
1-[(5-methyl-2-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433281

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid (CID 115433256) is 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1(CNc2ccc([N+](=O)[O-])cc2F)CCCC1.
What is the InChIKey of 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is LYDYRCNOLYFSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O4/c14-10-7-9(16(19)20)3-4-11(10)15-8-13(12(17)18)5-1-2-6-13/h3-4,7,15H,1-2,5-6,8H2,(H,17,18).
What are the key properties of 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid?
1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 282.27 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluoro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 115433256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).