(1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol

C14H11BrFNO4 — CID 104831905

IUPAC(1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Oc2c(F)cccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H11BrFNO4/c1-8(18)9-5-6-13(10(15)7-9)21-14-11(16)3-2-4-12(14)17(19)20/h2-8,18H,1H3/t8-/m1/s1
InChIKeyMCVYUBCKMAUHLZ-MRVPVSSYSA-N
MW356.15 g/mol
LogP4.34
Rot. Bonds4

About (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol

(1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol (PubChem CID 104831905) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol.

Molecular Properties

Compound Name(1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
PubChem CID104831905
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name(1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
SMILESC[C@@H](O)c1ccc(Oc2c(F)cccc2[N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H11BrFNO4/c1-8(18)9-5-6-13(10(15)7-9)21-14-11(16)3-2-4-12(14)17(19)20/h2-8,18H,1H3/t8-/m1/s1
InChIKeyMCVYUBCKMAUHLZ-MRVPVSSYSA-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

(1S)-1-[3-chloro-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831920
1-[4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol
CID 104831899
1-[3-bromo-4-(2-fluoro-4-nitrophenoxy)phenyl]ethanol
CID 62911354
(1R)-1-[2-(2-bromo-6-nitrophenoxy)-5-fluorophenyl]ethanol
CID 81495973
(1S)-1-[4-(4-bromo-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 65430184
2-(2-bromo-4-fluorophenoxy)-1-methyl-3-nitrobenzene
CID 115551202
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
1-(4-bromo-3-nitrophenyl)ethanol
CID 25170823
(1R)-1-[4-(2-bromo-5-nitrophenoxy)-3-fluorophenyl]ethanol
CID 103010836
(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
(1R)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314476

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol?
The IUPAC name of (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol (CID 104831905) is (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol.
What is the SMILES notation for (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol?
The canonical SMILES for (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol is C[C@@H](O)c1ccc(Oc2c(F)cccc2[N+](=O)[O-])c(Br)c1.
What is the InChIKey of (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol?
The InChIKey is MCVYUBCKMAUHLZ-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c1-8(18)9-5-6-13(10(15)7-9)21-14-11(16)3-2-4-12(14)17(19)20/h2-8,18H,1H3/t8-/m1/s1.
What are the key properties of (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol?
(1R)-1-[3-bromo-4-(2-fluoro-6-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 (1R)-1-[3-bromo-4-(2-fluoro-6-nitrophenoxy)phenyl]ethanol is sourced from PubChem (CID 104831905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).