4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile

C20H12ClF9N2 — CID 88585386

IUPAC4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C20H12ClF9N2/c21-16-8-15(2-1-11(16)9-31)32-4-3-17(10-32,20(28,29)30)12-5-13(18(22,23)24)7-14(6-12)19(25,26)27/h1-2,5-8H,3-4,10H2
InChIKeyIBGJWQSOXBWFTG-UHFFFAOYSA-N
MW486.77 g/mol
LogP6.96
Rot. Bonds2

About 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile

4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile (PubChem CID 88585386) has the molecular formula C20H12ClF9N2 and a molecular weight of 486.77 g/mol. Its IUPAC name is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile
PubChem CID88585386
Molecular FormulaC20H12ClF9N2
Molecular Weight486.77 g/mol
Exact Mass486.05
IUPAC Name4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C20H12ClF9N2/c21-16-8-15(2-1-11(16)9-31)32-4-3-17(10-32,20(28,29)30)12-5-13(18(22,23)24)7-14(6-12)19(25,26)27/h1-2,5-8H,3-4,10H2
InChIKeyIBGJWQSOXBWFTG-UHFFFAOYSA-N
XLogP6.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.77
LogP ≤ 56.96
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-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile (CID 88585386) is 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile is N#Cc1ccc(N2CCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)cc1Cl.
What is the InChIKey of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile?
The InChIKey is IBGJWQSOXBWFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF9N2/c21-16-8-15(2-1-11(16)9-31)32-4-3-17(10-32,20(28,29)30)12-5-13(18(22,23)24)7-14(6-12)19(25,26)27/h1-2,5-8H,3-4,10H2.
What are the key properties of 4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile?
4-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile has a molecular weight of 486.77 g/mol, XLogP of 6.96, 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-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 88585386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).