2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol

C13H17FN2O4 — CID 103867526

IUPAC2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESCOc1cc(NCC2CCCC2O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-20-13-6-10(9(14)5-11(13)16(18)19)15-7-8-3-2-4-12(8)17/h5-6,8,12,15,17H,2-4,7H2,1H3
InChIKeyLXZWQCWPZFXDJY-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.32
Rot. Bonds5

About 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol

2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol (PubChem CID 103867526) has the molecular formula C13H17FN2O4 and a molecular weight of 284.29 g/mol. Its IUPAC name is 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol.

Molecular Properties

Compound Name2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
PubChem CID103867526
Molecular FormulaC13H17FN2O4
Molecular Weight284.29 g/mol
Exact Mass284.12
IUPAC Name2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol
SMILESCOc1cc(NCC2CCCC2O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H17FN2O4/c1-20-13-6-10(9(14)5-11(13)16(18)19)15-7-8-3-2-4-12(8)17/h5-6,8,12,15,17H,2-4,7H2,1H3
InChIKeyLXZWQCWPZFXDJY-UHFFFAOYSA-N
XLogP2.32
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.32
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

2-fluoro-5-methoxy-4-nitro-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]aniline
CID 107260550
N-(1,4-dithian-2-ylmethyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 103883449
trans-(1R,2R)-2-N-(2-fluoro-5-methoxy-4-nitrophenyl)cyclohexane-1,2-diamine
CID 107260556
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-methylpiperidin-3-amine
CID 107260546
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519
N-(4,4-dimethylcyclohexyl)-2-fluoro-5-methoxy-4-nitroaniline
CID 107260322
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol?
The IUPAC name of 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol (CID 103867526) is 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol.
What is the SMILES notation for 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol?
The canonical SMILES for 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol is COc1cc(NCC2CCCC2O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol?
The InChIKey is LXZWQCWPZFXDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4/c1-20-13-6-10(9(14)5-11(13)16(18)19)15-7-8-3-2-4-12(8)17/h5-6,8,12,15,17H,2-4,7H2,1H3.
What are the key properties of 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol?
2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol has a molecular weight of 284.29 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluoro-5-methoxy-4-nitroanilino)methyl]cyclopentan-1-ol is sourced from PubChem (CID 103867526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).