(2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile

C14H11ClN2 — CID 97304016

IUPAC(2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile
SMILESN#C[C@](Cl)(c1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C14H11ClN2/c15-14(10-16,11-4-2-1-3-5-11)12-6-8-13(17)9-7-12/h1-9H,17H2/t14-/m0/s1
InChIKeyKROZWMHSKFOMLK-AWEZNQCLSA-N
MW242.71 g/mol
LogP3.27
Rot. Bonds2

About (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile

(2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile (PubChem CID 97304016) has the molecular formula C14H11ClN2 and a molecular weight of 242.71 g/mol. Its IUPAC name is (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile
PubChem CID97304016
Molecular FormulaC14H11ClN2
Molecular Weight242.71 g/mol
Exact Mass242.06
IUPAC Name(2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile
SMILESN#C[C@](Cl)(c1ccccc1)c1ccc(N)cc1
InChIInChI=1S/C14H11ClN2/c15-14(10-16,11-4-2-1-3-5-11)12-6-8-13(17)9-7-12/h1-9H,17H2/t14-/m0/s1
InChIKeyKROZWMHSKFOMLK-AWEZNQCLSA-N
XLogP3.27
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile?
The IUPAC name of (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile (CID 97304016) is (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile is N#C[C@](Cl)(c1ccccc1)c1ccc(N)cc1.
What is the InChIKey of (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile?
The InChIKey is KROZWMHSKFOMLK-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H11ClN2/c15-14(10-16,11-4-2-1-3-5-11)12-6-8-13(17)9-7-12/h1-9H,17H2/t14-/m0/s1.
What are the key properties of (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile?
(2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile has a molecular weight of 242.71 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-aminophenyl)-2-chloro-2-phenylacetonitrile is sourced from PubChem (CID 97304016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).