(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol

C14H11BrFNO4 — CID 81314478

IUPAC(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(Oc2cc(F)cc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrFNO4/c1-8(18)9-2-3-14(13(4-9)17(19)20)21-12-6-10(15)5-11(16)7-12/h2-8,18H,1H3/t8-/m0/s1
InChIKeyFQKRSJNVZOMNOC-QMMMGPOBSA-N
MW356.15 g/mol
LogP4.34
Rot. Bonds4

About (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol

(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol (PubChem CID 81314478) has the molecular formula C14H11BrFNO4 and a molecular weight of 356.15 g/mol. Its IUPAC name is (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
PubChem CID81314478
Molecular FormulaC14H11BrFNO4
Molecular Weight356.15 g/mol
Exact Mass354.99
IUPAC Name(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
SMILESC[C@H](O)c1ccc(Oc2cc(F)cc(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C14H11BrFNO4/c1-8(18)9-2-3-14(13(4-9)17(19)20)21-12-6-10(15)5-11(16)7-12/h2-8,18H,1H3/t8-/m0/s1
InChIKeyFQKRSJNVZOMNOC-QMMMGPOBSA-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

(1R)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314476
(1R)-1-[4-(3-fluorophenoxy)-3-nitrophenyl]ethanol
CID 63372353
(1R)-1-[4-(3,5-dimethylphenoxy)-3-nitrophenyl]ethanol
CID 63372315
(1S)-1-[4-(4-bromo-2-nitrophenoxy)-3-fluorophenyl]ethanol
CID 65430184
1-[4-(4-methylphenoxy)-3-nitrophenyl]ethanol
CID 43506318
(1R)-1-[4-(4-methylsulfanylphenoxy)-3-nitrophenyl]ethanol
CID 63647157
4-(3-bromo-5-fluorophenoxy)-3-nitrobenzonitrile
CID 81331542
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964652
(1S)-1-[4-(4-chloro-3-methylphenoxy)-3-nitrophenyl]ethanol
CID 78938640
1-(3-bromo-5-fluorophenoxy)-4-fluoro-5-methyl-2-nitrobenzene
CID 103591304
1-(3-nitro-4-pyridin-3-yloxyphenyl)ethanol
CID 43506591
(1R)-1-[4-(3-iodophenoxy)-3-nitrophenyl]ethanol
CID 63372390

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol (CID 81314478) is (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol is C[C@H](O)c1ccc(Oc2cc(F)cc(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol?
The InChIKey is FQKRSJNVZOMNOC-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H11BrFNO4/c1-8(18)9-2-3-14(13(4-9)17(19)20)21-12-6-10(15)5-11(16)7-12/h2-8,18H,1H3/t8-/m0/s1.
What are the key properties of (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol?
(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]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 (1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol is sourced from PubChem (CID 81314478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).