2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile

C13H9FN2O4S — CID 103942344

IUPAC2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Oc2ccc(C#N)c(F)c2)s1
InChIInChI=1S/C13H9FN2O4S/c1-7(17)12-5-11(16(18)19)13(21-12)20-9-3-2-8(6-15)10(14)4-9/h2-5,7,17H,1H3/t7-/m0/s1
InChIKeyLQYWLGYRBFTKMZ-ZETCQYMHSA-N
MW308.29 g/mol
LogP3.51
Rot. Bonds4

About 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile

2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile (PubChem CID 103942344) has the molecular formula C13H9FN2O4S and a molecular weight of 308.29 g/mol. Its IUPAC name is 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
PubChem CID103942344
Molecular FormulaC13H9FN2O4S
Molecular Weight308.29 g/mol
Exact Mass308.03
IUPAC Name2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile
SMILESC[C@H](O)c1cc([N+](=O)[O-])c(Oc2ccc(C#N)c(F)c2)s1
InChIInChI=1S/C13H9FN2O4S/c1-7(17)12-5-11(16(18)19)13(21-12)20-9-3-2-8(6-15)10(14)4-9/h2-5,7,17H,1H3/t7-/m0/s1
InChIKeyLQYWLGYRBFTKMZ-ZETCQYMHSA-N
XLogP3.51
TPSA96.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile?
The IUPAC name of 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile (CID 103942344) is 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile?
The canonical SMILES for 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile is C[C@H](O)c1cc([N+](=O)[O-])c(Oc2ccc(C#N)c(F)c2)s1.
What is the InChIKey of 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile?
The InChIKey is LQYWLGYRBFTKMZ-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H9FN2O4S/c1-7(17)12-5-11(16(18)19)13(21-12)20-9-3-2-8(6-15)10(14)4-9/h2-5,7,17H,1H3/t7-/m0/s1.
What are the key properties of 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile?
2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile has a molecular weight of 308.29 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[5-[(1S)-1-hydroxyethyl]-3-nitrothiophen-2-yl]oxybenzonitrile is sourced from PubChem (CID 103942344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).