(2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile

C8H12FNO — CID 98091966

IUPAC(2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile
SMILESN#C[C@H](O)C1(F)CCCCC1
InChIInChI=1S/C8H12FNO/c9-8(7(11)6-10)4-2-1-3-5-8/h7,11H,1-5H2/t7-/m0/s1
InChIKeyVKAWHRRVVVGDGO-ZETCQYMHSA-N
MW157.19 g/mol
LogP1.54
Rot. Bonds1

About (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile

(2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile (PubChem CID 98091966) has the molecular formula C8H12FNO and a molecular weight of 157.19 g/mol. Its IUPAC name is (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile
PubChem CID98091966
Molecular FormulaC8H12FNO
Molecular Weight157.19 g/mol
Exact Mass157.09
IUPAC Name(2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile
SMILESN#C[C@H](O)C1(F)CCCCC1
InChIInChI=1S/C8H12FNO/c9-8(7(11)6-10)4-2-1-3-5-8/h7,11H,1-5H2/t7-/m0/s1
InChIKeyVKAWHRRVVVGDGO-ZETCQYMHSA-N
XLogP1.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.19
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile?
The IUPAC name of (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile (CID 98091966) is (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile.
What is the SMILES notation for (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile?
The canonical SMILES for (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile is N#C[C@H](O)C1(F)CCCCC1.
What is the InChIKey of (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile?
The InChIKey is VKAWHRRVVVGDGO-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H12FNO/c9-8(7(11)6-10)4-2-1-3-5-8/h7,11H,1-5H2/t7-/m0/s1.
What are the key properties of (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile?
(2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile has a molecular weight of 157.19 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-fluorocyclohexyl)-2-hydroxyacetonitrile is sourced from PubChem (CID 98091966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).