2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile

C17H12F4N2 — CID 155452500

IUPAC2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Nc1ccc(F)cc1C1CC1
InChIInChI=1S/C17H12F4N2/c18-13-5-6-15(14(8-13)10-1-2-10)23-16-7-12(17(19,20)21)4-3-11(16)9-22/h3-8,10,23H,1-2H2
InChIKeySUSXTKLYQHKVIO-UHFFFAOYSA-N
MW320.29 g/mol
LogP5.34
Rot. Bonds3

About 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile

2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile (PubChem CID 155452500) has the molecular formula C17H12F4N2 and a molecular weight of 320.29 g/mol. Its IUPAC name is 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile
PubChem CID155452500
Molecular FormulaC17H12F4N2
Molecular Weight320.29 g/mol
Exact Mass320.09
IUPAC Name2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C(F)(F)F)cc1Nc1ccc(F)cc1C1CC1
InChIInChI=1S/C17H12F4N2/c18-13-5-6-15(14(8-13)10-1-2-10)23-16-7-12(17(19,20)21)4-3-11(16)9-22/h3-8,10,23H,1-2H2
InChIKeySUSXTKLYQHKVIO-UHFFFAOYSA-N
XLogP5.34
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.29
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile (CID 155452500) is 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile is N#Cc1ccc(C(F)(F)F)cc1Nc1ccc(F)cc1C1CC1.
What is the InChIKey of 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile?
The InChIKey is SUSXTKLYQHKVIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2/c18-13-5-6-15(14(8-13)10-1-2-10)23-16-7-12(17(19,20)21)4-3-11(16)9-22/h3-8,10,23H,1-2H2.
What are the key properties of 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile?
2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile has a molecular weight of 320.29 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-4-fluoroanilino)-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 155452500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).