2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile

C17H13F3N2O2 — CID 22481218

IUPAC2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESCc1cc([N+](=O)[O-])c(C)cc1C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O2/c1-10-7-16(22(23)24)11(2)6-14(10)15(9-21)12-4-3-5-13(8-12)17(18,19)20/h3-8,15H,1-2H3
InChIKeyBEANQRIRTWZNGT-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.89
Rot. Bonds3

About 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile

2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 22481218) has the molecular formula C17H13F3N2O2 and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
PubChem CID22481218
Molecular FormulaC17H13F3N2O2
Molecular Weight334.30 g/mol
Exact Mass334.09
IUPAC Name2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile
SMILESCc1cc([N+](=O)[O-])c(C)cc1C(C#N)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13F3N2O2/c1-10-7-16(22(23)24)11(2)6-14(10)15(9-21)12-4-3-5-13(8-12)17(18,19)20/h3-8,15H,1-2H3
InChIKeyBEANQRIRTWZNGT-UHFFFAOYSA-N
XLogP4.89
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile (CID 22481218) is 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile is Cc1cc([N+](=O)[O-])c(C)cc1C(C#N)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is BEANQRIRTWZNGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O2/c1-10-7-16(22(23)24)11(2)6-14(10)15(9-21)12-4-3-5-13(8-12)17(18,19)20/h3-8,15H,1-2H3.
What are the key properties of 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile?
2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 334.30 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-4-nitrophenyl)-2-[3-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 22481218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).