(2R)-2-chloro-2-fluoro-2-phenylacetonitrile

C8H5ClFN — CID 26986003

IUPAC(2R)-2-chloro-2-fluoro-2-phenylacetonitrile
SMILESN#C[C@](F)(Cl)c1ccccc1
InChIInChI=1S/C8H5ClFN/c9-8(10,6-11)7-4-2-1-3-5-7/h1-5H/t8-/m1/s1
InChIKeyAJTCKIAIYHDWLF-MRVPVSSYSA-N
MW169.59 g/mol
LogP2.57
Rot. Bonds1

About (2R)-2-chloro-2-fluoro-2-phenylacetonitrile

(2R)-2-chloro-2-fluoro-2-phenylacetonitrile (PubChem CID 26986003) has the molecular formula C8H5ClFN and a molecular weight of 169.59 g/mol. Its IUPAC name is (2R)-2-chloro-2-fluoro-2-phenylacetonitrile.

Molecular Properties

Compound Name(2R)-2-chloro-2-fluoro-2-phenylacetonitrile
PubChem CID26986003
Molecular FormulaC8H5ClFN
Molecular Weight169.59 g/mol
Exact Mass169.01
IUPAC Name(2R)-2-chloro-2-fluoro-2-phenylacetonitrile
SMILESN#C[C@](F)(Cl)c1ccccc1
InChIInChI=1S/C8H5ClFN/c9-8(10,6-11)7-4-2-1-3-5-7/h1-5H/t8-/m1/s1
InChIKeyAJTCKIAIYHDWLF-MRVPVSSYSA-N
XLogP2.57
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.59
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-chloro-2-fluoro-2-phenylacetonitrile?
The IUPAC name of (2R)-2-chloro-2-fluoro-2-phenylacetonitrile (CID 26986003) is (2R)-2-chloro-2-fluoro-2-phenylacetonitrile.
What is the SMILES notation for (2R)-2-chloro-2-fluoro-2-phenylacetonitrile?
The canonical SMILES for (2R)-2-chloro-2-fluoro-2-phenylacetonitrile is N#C[C@](F)(Cl)c1ccccc1.
What is the InChIKey of (2R)-2-chloro-2-fluoro-2-phenylacetonitrile?
The InChIKey is AJTCKIAIYHDWLF-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H5ClFN/c9-8(10,6-11)7-4-2-1-3-5-7/h1-5H/t8-/m1/s1.
What are the key properties of (2R)-2-chloro-2-fluoro-2-phenylacetonitrile?
(2R)-2-chloro-2-fluoro-2-phenylacetonitrile has a molecular weight of 169.59 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-chloro-2-fluoro-2-phenylacetonitrile is sourced from PubChem (CID 26986003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).