1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol

C15H14FNO4 — CID 109413082

IUPAC1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol
SMILESCc1cc(F)ccc1C(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14FNO4/c1-10-7-11(16)5-6-14(10)15(18)9-21-13-4-2-3-12(8-13)17(19)20/h2-8,15,18H,9H2,1H3
InChIKeyQLTLYIYAXMRMBM-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.15
Rot. Bonds5

About 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol

1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol (PubChem CID 109413082) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol.

Molecular Properties

Compound Name1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol
PubChem CID109413082
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Name1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol
SMILESCc1cc(F)ccc1C(O)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H14FNO4/c1-10-7-11(16)5-6-14(10)15(18)9-21-13-4-2-3-12(8-13)17(19)20/h2-8,15,18H,9H2,1H3
InChIKeyQLTLYIYAXMRMBM-UHFFFAOYSA-N
XLogP3.15
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 53.15
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

(2S)-1-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-3-(3-nitrophenoxy)propan-2-ol
CID 8009094
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
2-(3,4-difluorophenoxy)-1-(3-nitrophenyl)ethanol
CID 109414949
2-[3-(dimethylamino)phenoxy]-1-(3-nitrophenyl)ethanol
CID 109415918
1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene
CID 67174257
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023
N,N-diethyl-4-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]benzamide
CID 109416721
(1S)-1-[4-fluoro-2-[(3-nitrophenyl)methoxy]phenyl]ethanol
CID 78934193
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
6-[2-(4-fluoro-2-methylphenyl)-2-hydroxyethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 109403426
1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415751

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol?
The IUPAC name of 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol (CID 109413082) is 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol.
What is the SMILES notation for 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol?
The canonical SMILES for 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol is Cc1cc(F)ccc1C(O)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol?
The InChIKey is QLTLYIYAXMRMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-10-7-11(16)5-6-14(10)15(18)9-21-13-4-2-3-12(8-13)17(19)20/h2-8,15,18H,9H2,1H3.
What are the key properties of 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol?
1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol has a molecular weight of 291.28 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-2-methylphenyl)-2-(3-nitrophenoxy)ethanol is sourced from PubChem (CID 109413082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).