6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol

C13H19FN2O4 — CID 103918152

IUPAC6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
SMILESCOc1cc(NCCCCCCO)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O4/c1-20-13-9-11(10(14)8-12(13)16(18)19)15-6-4-2-3-5-7-17/h8-9,15,17H,2-7H2,1H3
InChIKeyHCIWRKCJUOBLLP-UHFFFAOYSA-N
MW286.30 g/mol
LogP2.71
Rot. Bonds9

About 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol

6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol (PubChem CID 103918152) has the molecular formula C13H19FN2O4 and a molecular weight of 286.30 g/mol. Its IUPAC name is 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol.

Molecular Properties

Compound Name6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
PubChem CID103918152
Molecular FormulaC13H19FN2O4
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
SMILESCOc1cc(NCCCCCCO)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19FN2O4/c1-20-13-9-11(10(14)8-12(13)16(18)19)15-6-4-2-3-5-7-17/h8-9,15,17H,2-7H2,1H3
InChIKeyHCIWRKCJUOBLLP-UHFFFAOYSA-N
XLogP2.71
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
5-(4,5-dimethoxy-2-nitroanilino)pentan-1-ol
CID 107302435
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
CID 107269258
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
5-(5-methoxy-2-nitroanilino)pentan-1-ol
CID 107302413
1-N-(2-fluoro-5-methoxy-4-nitrophenyl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 102809457
1-(2-fluoro-5-methoxy-4-nitroanilino)-3-methoxypropan-2-ol
CID 103867519
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
3-(3-methoxy-4-nitroanilino)propan-1-ol
CID 63670416
2-fluoro-5-methoxy-4-nitro-N-[3-[[(3S)-oxolan-3-yl]methoxy]propyl]aniline
CID 97063282

Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol?
The IUPAC name of 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol (CID 103918152) is 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol.
What is the SMILES notation for 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol?
The canonical SMILES for 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol is COc1cc(NCCCCCCO)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol?
The InChIKey is HCIWRKCJUOBLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O4/c1-20-13-9-11(10(14)8-12(13)16(18)19)15-6-4-2-3-5-7-17/h8-9,15,17H,2-7H2,1H3.
What are the key properties of 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol?
6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol has a molecular weight of 286.30 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol is sourced from PubChem (CID 103918152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).