2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol

C15H16FN3O3 — CID 110881543

IUPAC2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(NCCO)c(NCc2cccc(F)c2)c1
InChIInChI=1S/C15H16FN3O3/c16-12-3-1-2-11(8-12)10-18-15-9-13(19(21)22)4-5-14(15)17-6-7-20/h1-5,8-9,17-18,20H,6-7,10H2
InChIKeyDSFUCEJHHVZGQU-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.75
Rot. Bonds7

About 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol

2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol (PubChem CID 110881543) has the molecular formula C15H16FN3O3 and a molecular weight of 305.31 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
PubChem CID110881543
Molecular FormulaC15H16FN3O3
Molecular Weight305.31 g/mol
Exact Mass305.12
IUPAC Name2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol
SMILESO=[N+]([O-])c1ccc(NCCO)c(NCc2cccc(F)c2)c1
InChIInChI=1S/C15H16FN3O3/c16-12-3-1-2-11(8-12)10-18-15-9-13(19(21)22)4-5-14(15)17-6-7-20/h1-5,8-9,17-18,20H,6-7,10H2
InChIKeyDSFUCEJHHVZGQU-UHFFFAOYSA-N
XLogP2.75
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.75
H-Bond Donors ≤ 53
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-[4-nitro-2-[(3-nitrophenyl)methylamino]anilino]ethanol
CID 110881540
N-[(3-fluorophenyl)methyl]-2,4-dinitroaniline
CID 5031170
2-[(3-fluorophenyl)methylamino]-5-nitrobenzoic acid
CID 28970942
2-[2-[(2-methyl-3-nitrophenyl)methylamino]-4-nitroanilino]ethanol
CID 111466161
2-[2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylamino]-4-nitroanilino]ethanol
CID 24541383
2-chloro-4-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28878908
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961
5-fluoro-2-nitro-N-[(3-nitrophenyl)methyl]aniline
CID 62504025
4-fluoro-2-methoxy-N-[(3-nitrophenyl)methyl]aniline
CID 60961293
4-bromo-2-fluoro-N-[(3-nitrophenyl)methyl]aniline
CID 28574693
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
N-[[3-(difluoromethyl)phenyl]methyl]-2-fluoro-4-nitroaniline
CID 115526428

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol?
The IUPAC name of 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol (CID 110881543) is 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol?
The canonical SMILES for 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol is O=[N+]([O-])c1ccc(NCCO)c(NCc2cccc(F)c2)c1.
What is the InChIKey of 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol?
The InChIKey is DSFUCEJHHVZGQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O3/c16-12-3-1-2-11(8-12)10-18-15-9-13(19(21)22)4-5-14(15)17-6-7-20/h1-5,8-9,17-18,20H,6-7,10H2.
What are the key properties of 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol?
2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol has a molecular weight of 305.31 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluorophenyl)methylamino]-4-nitroanilino]ethanol is sourced from PubChem (CID 110881543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).