5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile

C20H10F10N2 — CID 87090943

IUPAC5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C20H10F10N2/c21-15-2-1-10(3-11(15)8-31)16-7-17(9-32-16,20(28,29)30)12-4-13(18(22,23)24)6-14(5-12)19(25,26)27/h1-6H,7,9H2
InChIKeyJIICRDGIKRPYQJ-UHFFFAOYSA-N
MW468.29 g/mol
LogP6.43
Rot. Bonds2

About 5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile

5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile (PubChem CID 87090943) has the molecular formula C20H10F10N2 and a molecular weight of 468.29 g/mol. Its IUPAC name is 5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
PubChem CID87090943
Molecular FormulaC20H10F10N2
Molecular Weight468.29 g/mol
Exact Mass468.07
IUPAC Name5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile
SMILESN#Cc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C20H10F10N2/c21-15-2-1-10(3-11(15)8-31)16-7-17(9-32-16,20(28,29)30)12-4-13(18(22,23)24)6-14(5-12)19(25,26)27/h1-6H,7,9H2
InChIKeyJIICRDGIKRPYQJ-UHFFFAOYSA-N
XLogP6.43
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.29
LogP ≤ 56.43
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-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
The IUPAC name of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile (CID 87090943) is 5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
The canonical SMILES for 5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile is N#Cc1cc(C2=NCC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)(C(F)(F)F)C2)ccc1F.
What is the InChIKey of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
The InChIKey is JIICRDGIKRPYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10F10N2/c21-15-2-1-10(3-11(15)8-31)16-7-17(9-32-16,20(28,29)30)12-4-13(18(22,23)24)6-14(5-12)19(25,26)27/h1-6H,7,9H2.
What are the key properties of 5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile?
5-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile has a molecular weight of 468.29 g/mol, XLogP of 6.43, 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-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrol-5-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 87090943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).