1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole

C18H11F6NO — CID 2773224

IUPAC1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole
SMILESFC(F)(F)c1cc(Oc2ccc(-n3cccc3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6NO/c19-17(20,21)12-9-13(18(22,23)24)11-16(10-12)26-15-5-3-14(4-6-15)25-7-1-2-8-25/h1-11H
InChIKeyXGBWMSNWVGQVAJ-UHFFFAOYSA-N
MW371.28 g/mol
LogP6.31
Rot. Bonds3

About 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole

1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole (PubChem CID 2773224) has the molecular formula C18H11F6NO and a molecular weight of 371.28 g/mol. Its IUPAC name is 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole.

Molecular Properties

Compound Name1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole
PubChem CID2773224
Molecular FormulaC18H11F6NO
Molecular Weight371.28 g/mol
Exact Mass371.07
IUPAC Name1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole
SMILESFC(F)(F)c1cc(Oc2ccc(-n3cccc3)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H11F6NO/c19-17(20,21)12-9-13(18(22,23)24)11-16(10-12)26-15-5-3-14(4-6-15)25-7-1-2-8-25/h1-11H
InChIKeyXGBWMSNWVGQVAJ-UHFFFAOYSA-N
XLogP6.31
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.28
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole?
The IUPAC name of 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole (CID 2773224) is 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole.
What is the SMILES notation for 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole?
The canonical SMILES for 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole is FC(F)(F)c1cc(Oc2ccc(-n3cccc3)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole?
The InChIKey is XGBWMSNWVGQVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F6NO/c19-17(20,21)12-9-13(18(22,23)24)11-16(10-12)26-15-5-3-14(4-6-15)25-7-1-2-8-25/h1-11H.
What are the key properties of 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole?
1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole has a molecular weight of 371.28 g/mol, XLogP of 6.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,5-bis(trifluoromethyl)phenoxy]phenyl]pyrrole is sourced from PubChem (CID 2773224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).