5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol

C12H17FN2O3 — CID 107201821

IUPAC5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
SMILESCN(CCCCCO)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-14(8-3-2-4-9-16)11-7-5-6-10(13)12(11)15(17)18/h5-7,16H,2-4,8-9H2,1H3
InChIKeyPVPMDWUNSKWDDK-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.33
Rot. Bonds7

About 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol

5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol (PubChem CID 107201821) has the molecular formula C12H17FN2O3 and a molecular weight of 256.28 g/mol. Its IUPAC name is 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
PubChem CID107201821
Molecular FormulaC12H17FN2O3
Molecular Weight256.28 g/mol
Exact Mass256.12
IUPAC Name5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol
SMILESCN(CCCCCO)c1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C12H17FN2O3/c1-14(8-3-2-4-9-16)11-7-5-6-10(13)12(11)15(17)18/h5-7,16H,2-4,8-9H2,1H3
InChIKeyPVPMDWUNSKWDDK-UHFFFAOYSA-N
XLogP2.33
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
2-(3-amino-N-methyl-2-nitroanilino)ethanol
CID 80771722
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 104839457
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
N-[[1-(dimethylamino)cyclobutyl]methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 105419880
2-[3-(ethylamino)-N-methyl-2-nitroanilino]ethanol
CID 80771729
5-[2-[1-(ethylamino)ethyl]-3-fluoro-N-methylanilino]pentan-1-ol
CID 107200509
2-(3-fluoro-5-methoxy-N-methyl-2-nitroanilino)ethanol
CID 133381446

Frequently Asked Questions

What is the IUPAC name of 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol?
The IUPAC name of 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol (CID 107201821) is 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol.
What is the SMILES notation for 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol?
The canonical SMILES for 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol is CN(CCCCCO)c1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol?
The InChIKey is PVPMDWUNSKWDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O3/c1-14(8-3-2-4-9-16)11-7-5-6-10(13)12(11)15(17)18/h5-7,16H,2-4,8-9H2,1H3.
What are the key properties of 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol?
5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol has a molecular weight of 256.28 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluoro-N-methyl-2-nitroanilino)pentan-1-ol is sourced from PubChem (CID 107201821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).