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

C18H13Cl2F3N2 — CID 58218898

IUPAC4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H13Cl2F3N2/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)5-6-25(11-17)16-3-1-12(10-24)2-4-16/h1-4,7-9H,5-6,11H2
InChIKeyLBSWAUQTNGEHEI-UHFFFAOYSA-N
MW385.22 g/mol
LogP5.58
Rot. Bonds2

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

4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 58218898) has the molecular formula C18H13Cl2F3N2 and a molecular weight of 385.22 g/mol. Its IUPAC name is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID58218898
Molecular FormulaC18H13Cl2F3N2
Molecular Weight385.22 g/mol
Exact Mass384.04
IUPAC Name4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1
InChIInChI=1S/C18H13Cl2F3N2/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)5-6-25(11-17)16-3-1-12(10-24)2-4-16/h1-4,7-9H,5-6,11H2
InChIKeyLBSWAUQTNGEHEI-UHFFFAOYSA-N
XLogP5.58
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.22
LogP ≤ 55.58
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]benzonitrile?
The IUPAC name of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile (CID 58218898) is 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1.
What is the InChIKey of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is LBSWAUQTNGEHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F3N2/c19-14-7-13(8-15(20)9-14)17(18(21,22)23)5-6-25(11-17)16-3-1-12(10-24)2-4-16/h1-4,7-9H,5-6,11H2.
What are the key properties of 4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile?
4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 385.22 g/mol, XLogP of 5.58, 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]benzonitrile is sourced from PubChem (CID 58218898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).