5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol

C12H17FN2O4 — CID 107269258

IUPAC5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
SMILESCOc1cc(NCCCC(C)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4/c1-8(16)4-3-5-14-10-7-12(19-2)11(15(17)18)6-9(10)13/h6-8,14,16H,3-5H2,1-2H3
InChIKeyIIGLHBQSSOJRAX-UHFFFAOYSA-N
MW272.28 g/mol
LogP2.32
Rot. Bonds7

About 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol

5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol (PubChem CID 107269258) has the molecular formula C12H17FN2O4 and a molecular weight of 272.28 g/mol. Its IUPAC name is 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol.

Molecular Properties

Compound Name5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
PubChem CID107269258
Molecular FormulaC12H17FN2O4
Molecular Weight272.28 g/mol
Exact Mass272.12
IUPAC Name5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol
SMILESCOc1cc(NCCCC(C)O)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O4/c1-8(16)4-3-5-14-10-7-12(19-2)11(15(17)18)6-9(10)13/h6-8,14,16H,3-5H2,1-2H3
InChIKeyIIGLHBQSSOJRAX-UHFFFAOYSA-N
XLogP2.32
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 52.32
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

6-(2-fluoro-5-methoxy-4-nitroanilino)hexan-1-ol
CID 103918152
2-fluoro-5-methoxy-N-(3-methoxypropyl)-4-nitroaniline
CID 103867385
2-fluoro-5-methoxy-4-nitro-N-(3-propoxypropyl)aniline
CID 107260361
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
ethyl 3-(2-fluoro-5-methoxy-4-nitroanilino)propanoate
CID 107260005
tert-butyl N-[2-(2-fluoro-5-methoxy-4-nitroanilino)ethyl]carbamate
CID 103883319
4-(2-fluoro-5-methoxy-4-nitroanilino)-3-methylbutanoic acid
CID 107260046
4-(2-fluoro-5-methoxy-4-nitroanilino)pentanoic acid
CID 107260020
2-fluoro-5-methoxy-N-(3-methylpentan-2-yl)-4-nitroaniline
CID 103883397
N-ethyl-2-(2-fluoro-5-methoxy-4-nitroanilino)acetamide
CID 86802918
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 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol?
The IUPAC name of 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol (CID 107269258) is 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol.
What is the SMILES notation for 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol?
The canonical SMILES for 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol is COc1cc(NCCCC(C)O)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol?
The InChIKey is IIGLHBQSSOJRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O4/c1-8(16)4-3-5-14-10-7-12(19-2)11(15(17)18)6-9(10)13/h6-8,14,16H,3-5H2,1-2H3.
What are the key properties of 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol?
5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol has a molecular weight of 272.28 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-fluoro-5-methoxy-4-nitroanilino)pentan-2-ol is sourced from PubChem (CID 107269258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).