4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C19H12Cl2F6N2 — CID 46189686

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F6N2/c20-13-5-12(6-14(21)7-13)17(19(25,26)27)3-4-29(10-17)15-2-1-11(9-28)16(8-15)18(22,23)24/h1-2,5-8H,3-4,10H2
InChIKeyXODVFSPEESUDSU-UHFFFAOYSA-N
MW453.21 g/mol
LogP6.59
Rot. Bonds2

About 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 46189686) has the molecular formula C19H12Cl2F6N2 and a molecular weight of 453.21 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID46189686
Molecular FormulaC19H12Cl2F6N2
Molecular Weight453.21 g/mol
Exact Mass452.03
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F
InChIInChI=1S/C19H12Cl2F6N2/c20-13-5-12(6-14(21)7-13)17(19(25,26)27)3-4-29(10-17)15-2-1-11(9-28)16(8-15)18(22,23)24/h1-2,5-8H,3-4,10H2
InChIKeyXODVFSPEESUDSU-UHFFFAOYSA-N
XLogP6.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.21
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 46189686) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1C(F)(F)F.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XODVFSPEESUDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2F6N2/c20-13-5-12(6-14(21)7-13)17(19(25,26)27)3-4-29(10-17)15-2-1-11(9-28)16(8-15)18(22,23)24/h1-2,5-8H,3-4,10H2.
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 453.21 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 46189686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).