2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol

C15H15FN2O3 — CID 62114771

IUPAC2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
SMILESO=[N+]([O-])c1cc(F)cc(N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C15H15FN2O3/c16-13-8-14(10-15(9-13)18(20)21)17(6-7-19)11-12-4-2-1-3-5-12/h1-5,8-10,19H,6-7,11H2
InChIKeyBUDFQVOFTQMXEC-UHFFFAOYSA-N
MW290.29 g/mol
LogP2.73
Rot. Bonds6

About 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol

2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol (PubChem CID 62114771) has the molecular formula C15H15FN2O3 and a molecular weight of 290.29 g/mol. Its IUPAC name is 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
PubChem CID62114771
Molecular FormulaC15H15FN2O3
Molecular Weight290.29 g/mol
Exact Mass290.11
IUPAC Name2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
SMILESO=[N+]([O-])c1cc(F)cc(N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C15H15FN2O3/c16-13-8-14(10-15(9-13)18(20)21)17(6-7-19)11-12-4-2-1-3-5-12/h1-5,8-10,19H,6-7,11H2
InChIKeyBUDFQVOFTQMXEC-UHFFFAOYSA-N
XLogP2.73
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N,N-dibenzyl-3,5-dinitroaniline
CID 7237184
3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde
CID 106529226
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
CID 122176806
3-(N-(3-fluoro-5-nitrophenyl)anilino)propanenitrile
CID 80752009
2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-5-nitroaniline
CID 80752089
2-amino-5-[benzyl(2-hydroxyethyl)amino]benzonitrile
CID 115499378
2-(N-benzyl-3-chloro-2-nitroanilino)ethanol
CID 104838976
2-[benzyl-(3-nitro-2-pyridinyl)amino]ethanol
CID 28848522
2-(3-fluoro-5-nitro-N-propylanilino)-N-methylacetamide
CID 80752537
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
2-[(6-amino-5-nitro-2-pyridinyl)-benzylamino]ethanol
CID 79826901

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol?
The IUPAC name of 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol (CID 62114771) is 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol.
What is the SMILES notation for 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol?
The canonical SMILES for 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol is O=[N+]([O-])c1cc(F)cc(N(CCO)Cc2ccccc2)c1.
What is the InChIKey of 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol?
The InChIKey is BUDFQVOFTQMXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O3/c16-13-8-14(10-15(9-13)18(20)21)17(6-7-19)11-12-4-2-1-3-5-12/h1-5,8-10,19H,6-7,11H2.
What are the key properties of 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol?
2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol has a molecular weight of 290.29 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol is sourced from PubChem (CID 62114771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).