(2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile

C18H14Cl2N2 — CID 9093377

IUPAC(2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile
SMILESN#C[C@@H](Cl)Cc1ccc(-c2ccc(C[C@@H](Cl)C#N)cc2)cc1
InChIInChI=1S/C18H14Cl2N2/c19-17(11-21)9-13-1-5-15(6-2-13)16-7-3-14(4-8-16)10-18(20)12-22/h1-8,17-18H,9-10H2/t17-,18+
InChIKeyMFFGCZPKLHIMKR-HDICACEKSA-N
MW329.23 g/mol
LogP4.70
Rot. Bonds5

About (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile

(2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile (PubChem CID 9093377) has the molecular formula C18H14Cl2N2 and a molecular weight of 329.23 g/mol. Its IUPAC name is (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile.

Molecular Properties

Compound Name(2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile
PubChem CID9093377
Molecular FormulaC18H14Cl2N2
Molecular Weight329.23 g/mol
Exact Mass328.05
IUPAC Name(2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile
SMILESN#C[C@@H](Cl)Cc1ccc(-c2ccc(C[C@@H](Cl)C#N)cc2)cc1
InChIInChI=1S/C18H14Cl2N2/c19-17(11-21)9-13-1-5-15(6-2-13)16-7-3-14(4-8-16)10-18(20)12-22/h1-8,17-18H,9-10H2/t17-,18+
InChIKeyMFFGCZPKLHIMKR-HDICACEKSA-N
XLogP4.70
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile?
The IUPAC name of (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile (CID 9093377) is (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile.
What is the SMILES notation for (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile?
The canonical SMILES for (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile is N#C[C@@H](Cl)Cc1ccc(-c2ccc(C[C@@H](Cl)C#N)cc2)cc1.
What is the InChIKey of (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile?
The InChIKey is MFFGCZPKLHIMKR-HDICACEKSA-N. The full InChI is InChI=1S/C18H14Cl2N2/c19-17(11-21)9-13-1-5-15(6-2-13)16-7-3-14(4-8-16)10-18(20)12-22/h1-8,17-18H,9-10H2/t17-,18+.
What are the key properties of (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile?
(2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile has a molecular weight of 329.23 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-chloro-3-[4-[4-[(2R)-2-chloro-2-cyanoethyl]phenyl]phenyl]propanenitrile is sourced from PubChem (CID 9093377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).