1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol

C14H11BrFNO4 — CID 62911354

IUPAC1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
SMILESCC(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2F)c(Br)c1
InChIInChI=1S/C14H11BrFNO4/c1-8(18)9-2-4-13(11(15)6-9)21-14-5-3-10(17(19)20)7-12(14)16/h2-8,18H,1H3
InChIKeyIEILVCXXZRPDFX-UHFFFAOYSA-N
MW356.15 g/mol
LogP4.34
Rot. Bonds4

About 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol

1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol (PubChem CID 62911354) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol.

Molecular Properties

Compound Name1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
PubChem CID62911354
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
SMILESCC(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2F)c(Br)c1
InChIInChI=1S/C14H11BrFNO4/c1-8(18)9-2-4-13(11(15)6-9)21-14-5-3-10(17(19)20)7-12(14)16/h2-8,18H,1H3
InChIKeyIEILVCXXZRPDFX-UHFFFAOYSA-N
XLogP4.34
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.15
LogP ≤ 54.34
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

1-[3-fluoro-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 61038214
(1R)-1-[4-(2-bromo-5-nitrophenoxy)-3-fluorophenyl]ethanol
CID 103010836
1-[4-(2-chloro-4-nitrophenoxy)-3-fluorophenyl]ethanol
CID 61030672
(1R)-1-[3-fluoro-4-(2-methyl-5-nitrophenoxy)phenyl]ethanol
CID 63374956
(1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831905
(1S)-1-[4-(4-bromo-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 65430184
(1S)-1-[3-bromo-4-(2-bromo-5-nitrophenoxy)phenyl]ethanamine
CID 103010564
(1R)-1-[3-fluoro-4-(5-fluoro-2-nitrophenoxy)phenyl]ethanol
CID 63374590
(1S)-1-[4-(4-chloro-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 78938627
(1S)-1-[4-(2-fluoro-4-nitrophenoxy)phenyl]ethanamine
CID 63370003
(1R)-1-[3-bromo-4-(5-bromo-2,3-difluorophenoxy)phenyl]ethanol
CID 107100123
2-(2-fluoro-4-nitrophenoxy)-1-methoxy-4-nitrobenzene
CID 154791901

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol?
The IUPAC name of 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol (CID 62911354) is 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol.
What is the SMILES notation for 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol?
The canonical SMILES for 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol is CC(O)c1ccc(Oc2ccc([N+](=O)[O-])cc2F)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol?
The InChIKey is IEILVCXXZRPDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c1-8(18)9-2-4-13(11(15)6-9)21-14-5-3-10(17(19)20)7-12(14)16/h2-8,18H,1H3.
What are the key properties of 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol?
1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol has a molecular weight of 356.15 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol is sourced from PubChem (CID 62911354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).