(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile

C16H11F3N2O2 — CID 2324899

IUPAC(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile
SMILESC[C@](C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H11F3N2O2/c1-15(10-20,11-5-3-2-4-6-11)13-8-7-12(21(22)23)9-14(13)16(17,18)19/h2-9H,1H3/t15-/m0/s1
InChIKeyBWPUVPSHAZMJRV-HNNXBMFYSA-N
MW320.27 g/mol
LogP4.44
Rot. Bonds3

About (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile

(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile (PubChem CID 2324899) has the molecular formula C16H11F3N2O2 and a molecular weight of 320.27 g/mol. Its IUPAC name is (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile
PubChem CID2324899
Molecular FormulaC16H11F3N2O2
Molecular Weight320.27 g/mol
Exact Mass320.08
IUPAC Name(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile
SMILESC[C@](C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C16H11F3N2O2/c1-15(10-20,11-5-3-2-4-6-11)13-8-7-12(21(22)23)9-14(13)16(17,18)19/h2-9H,1H3/t15-/m0/s1
InChIKeyBWPUVPSHAZMJRV-HNNXBMFYSA-N
XLogP4.44
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-fluoro-4-nitrophenyl)-2-methoxy-2-phenylacetonitrile
CID 23241756
1-nitro-3-(trifluoromethyl)benzene;oxalonitrile
CID 159395487
2-(2-fluoro-5-nitrophenyl)-2-methylpropanenitrile
CID 83412636
N'-[4-nitro-2-(trifluoromethyl)phenyl]-N-phenylethane-1,2-diamine
CID 166210430
[4-nitro-2-(trifluoromethyl)phenyl]boronic acid
CID 15541255
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
2,2-dimethyl-3-[4-nitro-2-(trifluoromethyl)phenyl]propanoic acid
CID 90422452
(benzylideneamino) 4-nitro-2-(trifluoromethyl)benzenesulfonate
CID 173094933
2-(6-amino-5-nitro-2-pyridinyl)-2-phenylpropanenitrile
CID 100924076
7-nitro-2-[2-(trifluoromethyl)phenyl]quinoline
CID 146306890
2-[4-nitro-2-(trifluoromethyl)anilino]ethanol
CID 2914060
N-(3,3-dimethylbutan-2-yl)-4-nitro-2-(trifluoromethyl)aniline
CID 104828660

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile?
The IUPAC name of (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile (CID 2324899) is (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile.
What is the SMILES notation for (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile?
The canonical SMILES for (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile is C[C@](C#N)(c1ccccc1)c1ccc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile?
The InChIKey is BWPUVPSHAZMJRV-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H11F3N2O2/c1-15(10-20,11-5-3-2-4-6-11)13-8-7-12(21(22)23)9-14(13)16(17,18)19/h2-9H,1H3/t15-/m0/s1.
What are the key properties of (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile?
(2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile has a molecular weight of 320.27 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-nitro-2-(trifluoromethyl)phenyl]-2-phenylpropanenitrile is sourced from PubChem (CID 2324899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).