(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile

C20H23N — CID 129387434

IUPAC(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
SMILESCCCCCCc1ccc([C@@H](C#N)c2ccccc2)cc1
InChIInChI=1S/C20H23N/c1-2-3-4-6-9-17-12-14-19(15-13-17)20(16-21)18-10-7-5-8-11-18/h5,7-8,10-15,20H,2-4,6,9H2,1H3/t20-/m0/s1
InChIKeyIEQDSKPMZQGUFB-FQEVSTJZSA-N
MW277.41 g/mol
LogP5.46
Rot. Bonds7

About (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile

(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile (PubChem CID 129387434) has the molecular formula C20H23N and a molecular weight of 277.41 g/mol. Its IUPAC name is (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
PubChem CID129387434
Molecular FormulaC20H23N
Molecular Weight277.41 g/mol
Exact Mass277.18
IUPAC Name(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile
SMILESCCCCCCc1ccc([C@@H](C#N)c2ccccc2)cc1
InChIInChI=1S/C20H23N/c1-2-3-4-6-9-17-12-14-19(15-13-17)20(16-21)18-10-7-5-8-11-18/h5,7-8,10-15,20H,2-4,6,9H2,1H3/t20-/m0/s1
InChIKeyIEQDSKPMZQGUFB-FQEVSTJZSA-N
XLogP5.46
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cumene;1-hexyl-4-propan-2-ylbenzene;methane;propane
CID 157275582
2-(4-dodecylphenyl)sulfonyl-2-phenylacetonitrile
CID 151175268
octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
acetonitrile;N,N-dimethylmethanamine;dodecylbenzene
CID 67822661
dodecylbenzene;sulfane
CID 20560423
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
azane;tetradecylbenzene
CID 70503489

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile?
The IUPAC name of (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile (CID 129387434) is (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile is CCCCCCc1ccc([C@@H](C#N)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile?
The InChIKey is IEQDSKPMZQGUFB-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H23N/c1-2-3-4-6-9-17-12-14-19(15-13-17)20(16-21)18-10-7-5-8-11-18/h5,7-8,10-15,20H,2-4,6,9H2,1H3/t20-/m0/s1.
What are the key properties of (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile?
(2S)-2-(4-hexylphenyl)-2-phenylacetonitrile has a molecular weight of 277.41 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-hexylphenyl)-2-phenylacetonitrile is sourced from PubChem (CID 129387434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).