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

C18H12Cl2F4N2 — CID 58218889

IUPAC5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C18H12Cl2F4N2/c19-13-6-12(7-14(20)8-13)17(18(22,23)24)3-4-26(10-17)15-1-2-16(21)11(5-15)9-25/h1-2,5-8H,3-4,10H2
InChIKeyXGCWUKDQKFQHLL-UHFFFAOYSA-N
MW403.21 g/mol
LogP5.71
Rot. Bonds2

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

5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile (PubChem CID 58218889) has the molecular formula C18H12Cl2F4N2 and a molecular weight of 403.21 g/mol. Its IUPAC name is 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile
PubChem CID58218889
Molecular FormulaC18H12Cl2F4N2
Molecular Weight403.21 g/mol
Exact Mass402.03
IUPAC Name5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C18H12Cl2F4N2/c19-13-6-12(7-14(20)8-13)17(18(22,23)24)3-4-26(10-17)15-1-2-16(21)11(5-15)9-25/h1-2,5-8H,3-4,10H2
InChIKeyXGCWUKDQKFQHLL-UHFFFAOYSA-N
XLogP5.71
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.21
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile (CID 58218889) is 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile is N#Cc1cc(N2CCC(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile?
The InChIKey is XGCWUKDQKFQHLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F4N2/c19-13-6-12(7-14(20)8-13)17(18(22,23)24)3-4-26(10-17)15-1-2-16(21)11(5-15)9-25/h1-2,5-8H,3-4,10H2.
What are the key properties of 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile?
5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile has a molecular weight of 403.21 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 58218889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).