1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol

C12H9BrFNO4S — CID 115964652

IUPAC1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(Oc2cc(F)cc(Br)c2)s1
InChIInChI=1S/C12H9BrFNO4S/c1-6(16)11-5-10(15(17)18)12(20-11)19-9-3-7(13)2-8(14)4-9/h2-6,16H,1H3
InChIKeySCELSKMIODTUKD-UHFFFAOYSA-N
MW362.18 g/mol
LogP4.40
Rot. Bonds4

About 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol

1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964652) has the molecular formula C12H9BrFNO4S and a molecular weight of 362.18 g/mol. Its IUPAC name is 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
PubChem CID115964652
Molecular FormulaC12H9BrFNO4S
Molecular Weight362.18 g/mol
Exact Mass360.94
IUPAC Name1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(Oc2cc(F)cc(Br)c2)s1
InChIInChI=1S/C12H9BrFNO4S/c1-6(16)11-5-10(15(17)18)12(20-11)19-9-3-7(13)2-8(14)4-9/h2-6,16H,1H3
InChIKeySCELSKMIODTUKD-UHFFFAOYSA-N
XLogP4.40
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.18
LogP ≤ 54.40
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

(1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942348
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
(1R)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314476
(1S)-1-[4-(3-bromo-5-fluorophenoxy)-3-nitrophenyl]ethanol
CID 81314478
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643
(1R)-1-[5-(4-bromo-2-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942313
(1R)-1-[5-(5-bromo-2-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942327
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942344
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942250
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232
(1R)-1-[5-(2-bromo-4-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942248

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol (CID 115964652) is 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(Oc2cc(F)cc(Br)c2)s1.
What is the InChIKey of 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is SCELSKMIODTUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO4S/c1-6(16)11-5-10(15(17)18)12(20-11)19-9-3-7(13)2-8(14)4-9/h2-6,16H,1H3.
What are the key properties of 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 362.18 g/mol, XLogP of 4.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).