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

C12H9ClFNO4S — CID 115964643

IUPAC1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H9ClFNO4S/c1-6(16)11-5-10(15(17)18)12(20-11)19-7-2-3-9(14)8(13)4-7/h2-6,16H,1H3
InChIKeyHFERQSLBXLPIKJ-UHFFFAOYSA-N
MW317.73 g/mol
LogP4.29
Rot. Bonds4

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

1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol (PubChem CID 115964643) has the molecular formula C12H9ClFNO4S and a molecular weight of 317.73 g/mol. Its IUPAC name is 1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
PubChem CID115964643
Molecular FormulaC12H9ClFNO4S
Molecular Weight317.73 g/mol
Exact Mass316.99
IUPAC Name1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
SMILESCC(O)c1cc([N+](=O)[O-])c(Oc2ccc(F)c(Cl)c2)s1
InChIInChI=1S/C12H9ClFNO4S/c1-6(16)11-5-10(15(17)18)12(20-11)19-7-2-3-9(14)8(13)4-7/h2-6,16H,1H3
InChIKeyHFERQSLBXLPIKJ-UHFFFAOYSA-N
XLogP4.29
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 54.29
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-(2,5-dichlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942191
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942344
2-(3-chloro-4-fluorophenoxy)-5-methylsulfonyl-3-nitrothiophene
CID 133451137
(1R)-1-[4-nitro-5-(4-nitrophenoxy)thiophen-2-yl]ethanol
CID 103942289
(1R)-1-[5-(2-bromo-4-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942248
(1S)-1-[5-(4-ethylphenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942206
4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
CID 103942232
1-[5-(3-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 115964652
(1R)-1-[5-(5-bromo-2-chlorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942327
(1S)-1-[5-(2-bromo-5-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol
CID 103942348
2-[4-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxyphenyl]acetonitrile
CID 103942197
3-[5-(1-hydroxyethyl)-3-nitrothiophen-2-yl]oxybenzonitrile
CID 115964585

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
The IUPAC name of 1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol (CID 115964643) is 1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol.
What is the SMILES notation for 1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
The canonical SMILES for 1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol is CC(O)c1cc([N+](=O)[O-])c(Oc2ccc(F)c(Cl)c2)s1.
What is the InChIKey of 1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
The InChIKey is HFERQSLBXLPIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO4S/c1-6(16)11-5-10(15(17)18)12(20-11)19-7-2-3-9(14)8(13)4-7/h2-6,16H,1H3.
What are the key properties of 1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol?
1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol has a molecular weight of 317.73 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-chloro-4-fluorophenoxy)-4-nitrothiophen-2-yl]ethanol is sourced from PubChem (CID 115964643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).