1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol

C15H14FNO4 — CID 109415938

IUPAC1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol
SMILESCc1c(OCC(O)c2ccc(F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14FNO4/c1-10-13(17(19)20)3-2-4-15(10)21-9-14(18)11-5-7-12(16)8-6-11/h2-8,14,18H,9H2,1H3
InChIKeySZAGKFORDKYGQP-UHFFFAOYSA-N
MW291.28 g/mol
LogP3.15
Rot. Bonds5

About 1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol

1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol (PubChem CID 109415938) has the molecular formula C15H14FNO4 and a molecular weight of 291.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol
PubChem CID109415938
Molecular FormulaC15H14FNO4
Molecular Weight291.28 g/mol
Exact Mass291.09
IUPAC Name1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol
SMILESCc1c(OCC(O)c2ccc(F)cc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H14FNO4/c1-10-13(17(19)20)3-2-4-15(10)21-9-14(18)11-5-7-12(16)8-6-11/h2-8,14,18H,9H2,1H3
InChIKeySZAGKFORDKYGQP-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

(2R)-1-(2-methyl-3-nitrophenoxy)propan-2-ol
CID 106933007
(2R)-3-(2-methyl-3-nitrophenoxy)propane-1,2-diol
CID 13192797
2-[5-(dimethylamino)-2-nitrophenoxy]-1-(4-fluorophenyl)ethanol
CID 109417053
1-(4-bromophenyl)-2-(2-nitrophenoxy)ethanol
CID 110884570
1-(bromomethoxy)-2-methyl-3-nitrobenzene
CID 67096067
1-[4-(difluoromethoxy)phenyl]-2-(2-nitrophenoxy)ethanol
CID 75402727
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414023
N-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide
CID 129381989
2-(2,3-difluorophenoxy)-1-(4-methylsulfonylphenyl)ethanol
CID 109416073
1-(2,5-difluorophenyl)-2-(2-nitrophenoxy)ethanol
CID 109412945
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
1-[5-fluoro-2-(2-methyl-3-nitrophenoxy)phenyl]ethanol
CID 61031418

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol?
The IUPAC name of 1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol (CID 109415938) is 1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol?
The canonical SMILES for 1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol is Cc1c(OCC(O)c2ccc(F)cc2)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol?
The InChIKey is SZAGKFORDKYGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO4/c1-10-13(17(19)20)3-2-4-15(10)21-9-14(18)11-5-7-12(16)8-6-11/h2-8,14,18H,9H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol?
1-(4-fluorophenyl)-2-(2-methyl-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-fluorophenyl)-2-(2-methyl-3-nitrophenoxy)ethanol is sourced from PubChem (CID 109415938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).