1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol

C15H13F2NO5 — CID 109415751

IUPAC1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
SMILESCOc1cc([N+](=O)[O-])ccc1OCC(O)c1cc(F)ccc1F
InChIInChI=1S/C15H13F2NO5/c1-22-15-7-10(18(20)21)3-5-14(15)23-8-13(19)11-6-9(16)2-4-12(11)17/h2-7,13,19H,8H2,1H3
InChIKeyCRKLBLIETRLSCT-UHFFFAOYSA-N
MW325.27 g/mol
LogP2.99
Rot. Bonds6

About 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol

1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol (PubChem CID 109415751) has the molecular formula C15H13F2NO5 and a molecular weight of 325.27 g/mol. Its IUPAC name is 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol.

Molecular Properties

Compound Name1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
PubChem CID109415751
Molecular FormulaC15H13F2NO5
Molecular Weight325.27 g/mol
Exact Mass325.08
IUPAC Name1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
SMILESCOc1cc([N+](=O)[O-])ccc1OCC(O)c1cc(F)ccc1F
InChIInChI=1S/C15H13F2NO5/c1-22-15-7-10(18(20)21)3-5-14(15)23-8-13(19)11-6-9(16)2-4-12(11)17/h2-7,13,19H,8H2,1H3
InChIKeyCRKLBLIETRLSCT-UHFFFAOYSA-N
XLogP2.99
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
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

1-(3,4-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415749
1-(2,6-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol
CID 109415750
1-(2,5-difluorophenyl)-2-(2-nitrophenoxy)ethanol
CID 109412945
1-(2,6-difluorophenyl)-2-(2-methoxy-5-nitrophenoxy)ethanol
CID 109415235
1-(2,5-difluorophenyl)-2-(3,5-dimethoxyphenoxy)ethanol
CID 109415013
1-(2,5-difluorophenyl)-2-(2-fluorophenoxy)ethanol
CID 109412674
2-(2-methoxy-4-methylphenoxy)-1-(3-nitrophenyl)ethanol
CID 109414141
trifluoro-[(2-methoxy-4-nitrophenoxy)methyl]boranuide
CID 63703665
1-(2-fluorophenyl)-2-(4-methoxy-2-nitrophenoxy)ethanol
CID 110885135
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
3-(2-methoxy-4-nitrophenoxy)-2-(propan-2-ylamino)propanoic acid
CID 62110632
1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane
CID 159872885

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol?
The IUPAC name of 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol (CID 109415751) is 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol.
What is the SMILES notation for 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol?
The canonical SMILES for 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol is COc1cc([N+](=O)[O-])ccc1OCC(O)c1cc(F)ccc1F.
What is the InChIKey of 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol?
The InChIKey is CRKLBLIETRLSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO5/c1-22-15-7-10(18(20)21)3-5-14(15)23-8-13(19)11-6-9(16)2-4-12(11)17/h2-7,13,19H,8H2,1H3.
What are the key properties of 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol?
1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol has a molecular weight of 325.27 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-difluorophenyl)-2-(2-methoxy-4-nitrophenoxy)ethanol is sourced from PubChem (CID 109415751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).