4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene

C18H9F9 — CID 173192696

IUPAC4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene
SMILESFC(F)(F)C1=Cc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H9F9/c19-16(20,21)11-5-10(6-12(7-11)17(22,23)24)14-3-1-2-9-4-13(8-15(9)14)18(25,26)27/h1-3,5-8H,4H2
InChIKeyNJZTTZDPRWJJKA-UHFFFAOYSA-N
MW396.25 g/mol
LogP6.89
Rot. Bonds1

About 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene

4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene (PubChem CID 173192696) has the molecular formula C18H9F9 and a molecular weight of 396.25 g/mol. Its IUPAC name is 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene.

Molecular Properties

Compound Name4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene
PubChem CID173192696
Molecular FormulaC18H9F9
Molecular Weight396.25 g/mol
Exact Mass396.06
IUPAC Name4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene
SMILESFC(F)(F)C1=Cc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C18H9F9/c19-16(20,21)11-5-10(6-12(7-11)17(22,23)24)14-3-1-2-9-4-13(8-15(9)14)18(25,26)27/h1-3,5-8H,4H2
InChIKeyNJZTTZDPRWJJKA-UHFFFAOYSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.25
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene?
The IUPAC name of 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene (CID 173192696) is 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene.
What is the SMILES notation for 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene?
The canonical SMILES for 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene is FC(F)(F)C1=Cc2c(cccc2-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene?
The InChIKey is NJZTTZDPRWJJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9F9/c19-16(20,21)11-5-10(6-12(7-11)17(22,23)24)14-3-1-2-9-4-13(8-15(9)14)18(25,26)27/h1-3,5-8H,4H2.
What are the key properties of 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene?
4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene has a molecular weight of 396.25 g/mol, XLogP of 6.89, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1H-indene is sourced from PubChem (CID 173192696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).