2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate

C25H18F6N2O2 — CID 44529169

IUPAC2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate
SMILESN#Cc1ccc(N(CCOC(=O)c2ccccc2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H18F6N2O2/c26-24(27,28)21-9-5-4-8-19(21)16-33(12-13-35-23(34)17-6-2-1-3-7-17)20-11-10-18(15-32)22(14-20)25(29,30)31/h1-11,14H,12-13,16H2
InChIKeyNQVMSNOOOVGIKZ-UHFFFAOYSA-N
MW492.42 g/mol
LogP6.46
Rot. Bonds7

About 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate

2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate (PubChem CID 44529169) has the molecular formula C25H18F6N2O2 and a molecular weight of 492.42 g/mol. Its IUPAC name is 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate.

Molecular Properties

Compound Name2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate
PubChem CID44529169
Molecular FormulaC25H18F6N2O2
Molecular Weight492.42 g/mol
Exact Mass492.13
IUPAC Name2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate
SMILESN#Cc1ccc(N(CCOC(=O)c2ccccc2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C25H18F6N2O2/c26-24(27,28)21-9-5-4-8-19(21)16-33(12-13-35-23(34)17-6-2-1-3-7-17)20-11-10-18(15-32)22(14-20)25(29,30)31/h1-11,14H,12-13,16H2
InChIKeyNQVMSNOOOVGIKZ-UHFFFAOYSA-N
XLogP6.46
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.42
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate?
The IUPAC name of 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate (CID 44529169) is 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate.
What is the SMILES notation for 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate?
The canonical SMILES for 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate is N#Cc1ccc(N(CCOC(=O)c2ccccc2)Cc2ccccc2C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate?
The InChIKey is NQVMSNOOOVGIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F6N2O2/c26-24(27,28)21-9-5-4-8-19(21)16-33(12-13-35-23(34)17-6-2-1-3-7-17)20-11-10-18(15-32)22(14-20)25(29,30)31/h1-11,14H,12-13,16H2.
What are the key properties of 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate?
2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate has a molecular weight of 492.42 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-cyano-3-(trifluoromethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]anilino]ethyl benzoate is sourced from PubChem (CID 44529169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).