2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol

C13H16F2N2O4 — CID 133324092

IUPAC2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2CCCC2O)cc1OC(F)F
InChIInChI=1S/C13H16F2N2O4/c14-13(15)21-12-6-9(4-5-10(12)17(19)20)16-7-8-2-1-3-11(8)18/h4-6,8,11,13,16,18H,1-3,7H2
InChIKeyFXYUNOFASHUNBG-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.77
Rot. Bonds6

About 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol

2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol (PubChem CID 133324092) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
PubChem CID133324092
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Name2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol
SMILESO=[N+]([O-])c1ccc(NCC2CCCC2O)cc1OC(F)F
InChIInChI=1S/C13H16F2N2O4/c14-13(15)21-12-6-9(4-5-10(12)17(19)20)16-7-8-2-1-3-11(8)18/h4-6,8,11,13,16,18H,1-3,7H2
InChIKeyFXYUNOFASHUNBG-UHFFFAOYSA-N
XLogP2.77
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

trans-(1S,2S)-2-[3-(difluoromethoxy)-4-nitroanilino]cyclohexan-1-ol
CID 133495377
3-(difluoromethoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-nitroaniline
CID 133424663
3-(difluoromethoxy)-N-(3,4-dihydro-2H-chromen-4-ylmethyl)-4-nitroaniline
CID 133321069
N-[3-(difluoromethoxy)-4-nitrophenyl]tricyclo[3.2.1.02,4]octan-3-amine
CID 133430442
3-(difluoromethoxy)-N-[(3-methyloxetan-3-yl)methyl]-4-nitroaniline
CID 133352953
cis-(1S,3R)-3-N-[3-(difluoromethoxy)-4-nitrophenyl]-1-N,1-N-dimethylcyclohexane-1,3-diamine
CID 100638219
3-(difluoromethoxy)-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-4-nitroaniline
CID 133459069
[2-[(3-iodo-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106493289
4-[(3-methoxy-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130927
N-[cyclopropyl(phenyl)methyl]-3-(difluoromethoxy)-4-nitroaniline
CID 133333462
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
CID 103867526
4-nitro-N-(oxan-2-ylmethyl)-3-propan-2-yloxyaniline
CID 83006126

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol?
The IUPAC name of 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol (CID 133324092) is 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol is O=[N+]([O-])c1ccc(NCC2CCCC2O)cc1OC(F)F.
What is the InChIKey of 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol?
The InChIKey is FXYUNOFASHUNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c14-13(15)21-12-6-9(4-5-10(12)17(19)20)16-7-8-2-1-3-11(8)18/h4-6,8,11,13,16,18H,1-3,7H2.
What are the key properties of 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol?
2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol has a molecular weight of 302.28 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(difluoromethoxy)-4-nitroanilino]methyl]cyclopentan-1-ol is sourced from PubChem (CID 133324092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).