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

C12H9BrFNO4S — CID 103942348

IUPAC(1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Oc2cc(F)ccc2Br)s1
InChIInChI=1S/C12H9BrFNO4S/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-4-7(14)2-3-8(10)13/h2-6,16H,1H3/t6-/m0/s1
InChIKeyXUKUGWSOYAHFPT-LURJTMIESA-N
MW362.18 g/mol
LogP4.40
Rot. Bonds4

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

(1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol (PubChem CID 103942348) has the molecular formula C12H9BrFNO4S and a molecular weight of 362.18 g/mol. Its IUPAC name is (1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
PubChem CID103942348
Molecular FormulaC12H9BrFNO4S
Molecular Weight362.18 g/mol
Exact Mass360.94
IUPAC Name(1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Oc2cc(F)ccc2Br)s1
InChIInChI=1S/C12H9BrFNO4S/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-4-7(14)2-3-8(10)13/h2-6,16H,1H3/t6-/m0/s1
InChIKeyXUKUGWSOYAHFPT-LURJTMIESA-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

(1R)-1-[5-(2-bromo-4-methylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942250
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964652
(1R)-1-[5-(2-bromo-4-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942248
(1R)-1-[5-(2-methoxyphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942238
(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-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942180
2-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzamide
CID 103942172
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
(1R)-1-[5-(2,5-dichlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942191
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964643

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol (CID 103942348) is (1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol is C[C@H](O)c1cc([N+](=O)[O-])c(Oc2cc(F)ccc2Br)s1.
What is the InChIKey of (1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is XUKUGWSOYAHFPT-LURJTMIESA-N. The full InChI is InChI=1S/C12H9BrFNO4S/c1-6(16)11-5-9(15(17)18)12(20-11)19-10-4-7(14)2-3-8(10)13/h2-6,16H,1H3/t6-/m0/s1.
What are the key properties of (1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
(1S)-1-[5-(2-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 (1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 103942348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).