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

C13H14F2N2O4 — CID 63749161

IUPAC1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc([N+](=O)[O-])cc2C(F)F)CCCC1
InChIInChI=1S/C13H14F2N2O4/c14-11(15)9-7-8(17(20)21)3-4-10(9)16-13(12(18)19)5-1-2-6-13/h3-4,7,11,16H,1-2,5-6H2,(H,18,19)
InChIKeyIOWRXPRFERLVCB-UHFFFAOYSA-N
MW300.26 g/mol
LogP3.34
Rot. Bonds5

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

1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid (PubChem CID 63749161) has the molecular formula C13H14F2N2O4 and a molecular weight of 300.26 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid
PubChem CID63749161
Molecular FormulaC13H14F2N2O4
Molecular Weight300.26 g/mol
Exact Mass300.09
IUPAC Name1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1(Nc2ccc([N+](=O)[O-])cc2C(F)F)CCCC1
InChIInChI=1S/C13H14F2N2O4/c14-11(15)9-7-8(17(20)21)3-4-10(9)16-13(12(18)19)5-1-2-6-13/h3-4,7,11,16H,1-2,5-6H2,(H,18,19)
InChIKeyIOWRXPRFERLVCB-UHFFFAOYSA-N
XLogP3.34
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.26
LogP ≤ 53.34
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-(4-fluoro-2-nitroanilino)cyclohexane-1-carboxylic acid
CID 61291030
1-[(4-nitro-2-pyridinyl)amino]cyclobutane-1-carboxylic acid
CID 81164674
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
2-[2-(difluoromethyl)-4-nitroanilino]-N-methylacetamide
CID 55230798
2-(difluoromethyl)-N-(2,2-dimethylcyclopentyl)-4-nitroaniline
CID 79871418
1-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-2-ol
CID 65108659
3-(2,4-dinitroanilino)oxolane-3-carboxylic acid
CID 64888318
1-(2,6-difluoro-4-nitroanilino)cyclopropane-1-carboxylic acid
CID 114048043
1-[(5-nitropyrimidin-2-yl)amino]cycloheptane-1-carboxylic acid
CID 61292190
1-(5-bromo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 65341991
1-(2,3-difluoro-6-nitroanilino)cyclopentane-1-carboxylic acid
CID 62533137
2-[2-(difluoromethyl)-4-nitroanilino]-2-methylpropan-1-ol
CID 63750417

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid?
The IUPAC name of 1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid (CID 63749161) is 1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid is O=C(O)C1(Nc2ccc([N+](=O)[O-])cc2C(F)F)CCCC1.
What is the InChIKey of 1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid?
The InChIKey is IOWRXPRFERLVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O4/c14-11(15)9-7-8(17(20)21)3-4-10(9)16-13(12(18)19)5-1-2-6-13/h3-4,7,11,16H,1-2,5-6H2,(H,18,19).
What are the key properties of 1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid?
1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid has a molecular weight of 300.26 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-nitroanilino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 63749161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).