[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol

C16H17FN2O4 — CID 133437637

IUPAC[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol
SMILESCCOc1ccc(CNc2cc(CO)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H17FN2O4/c1-2-23-16-6-4-11(7-13(16)17)9-18-14-8-12(10-20)3-5-15(14)19(21)22/h3-8,18,20H,2,9-10H2,1H3
InChIKeyCAWJWGZONXUYGY-UHFFFAOYSA-N
MW320.32 g/mol
LogP3.24
Rot. Bonds7

About [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol

[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol (PubChem CID 133437637) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol
PubChem CID133437637
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol
SMILESCCOc1ccc(CNc2cc(CO)ccc2[N+](=O)[O-])cc1F
InChIInChI=1S/C16H17FN2O4/c1-2-23-16-6-4-11(7-13(16)17)9-18-14-8-12(10-20)3-5-15(14)19(21)22/h3-8,18,20H,2,9-10H2,1H3
InChIKeyCAWJWGZONXUYGY-UHFFFAOYSA-N
XLogP3.24
TPSA84.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 53.24
H-Bond Donors ≤ 52
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

N-[(3-fluoro-4-methoxyphenyl)methyl]-2-nitroaniline
CID 60750898
[4-[(5-methyl-2-nitroanilino)methyl]phenyl]methanol
CID 107232360
N-[(3-ethoxy-4-methoxyphenyl)methyl]-2,4-difluoro-6-nitroaniline
CID 142292064
4-fluoro-5-methoxy-N-[(4-methoxy-3-methylphenyl)methyl]-2-nitroaniline
CID 133360961
5-bromo-N-[(3,4-difluorophenyl)methyl]-2-nitroaniline
CID 24903008
[2-ethoxy-5-[(4-methyl-3-nitrophenyl)methylamino]phenyl]methanol
CID 110897394
[3-[(2-cyclobutyloxy-4-pyridinyl)methylamino]-4-nitrophenyl]methanol
CID 133438636
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
N-(5-chloro-2-methoxyphenyl)-3-[5-(hydroxymethyl)-2-nitroanilino]propanamide
CID 133438169
N-[(4-bromo-3-nitrophenyl)methyl]-2-ethoxyaniline
CID 43758210
[3-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methylamino]-4-nitrophenyl]methanol
CID 133438795
5-[(3-fluoro-4-methoxyphenyl)methylamino]-2-nitrobenzonitrile
CID 75508443

Frequently Asked Questions

What is the IUPAC name of [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol?
The IUPAC name of [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol (CID 133437637) is [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol.
What is the SMILES notation for [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol?
The canonical SMILES for [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol is CCOc1ccc(CNc2cc(CO)ccc2[N+](=O)[O-])cc1F.
What is the InChIKey of [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol?
The InChIKey is CAWJWGZONXUYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4/c1-2-23-16-6-4-11(7-13(16)17)9-18-14-8-12(10-20)3-5-15(14)19(21)22/h3-8,18,20H,2,9-10H2,1H3.
What are the key properties of [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol?
[3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol has a molecular weight of 320.32 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-ethoxy-3-fluorophenyl)methylamino]-4-nitrophenyl]methanol is sourced from PubChem (CID 133437637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).