3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole

C21H16F7NO — CID 164681718

IUPAC3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole
SMILESCc1c(-c2ccc(F)c(C(F)(F)F)c2)c(C)n(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C21H16F7NO/c1-11-12(2)29(15-5-7-16(8-6-15)30-21(26,27)28)13(3)19(11)14-4-9-18(22)17(10-14)20(23,24)25/h4-10H,1-3H3
InChIKeyDOLIXMODBULURH-UHFFFAOYSA-N
MW431.35 g/mol
LogP7.13
Rot. Bonds3

About 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole

3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole (PubChem CID 164681718) has the molecular formula C21H16F7NO and a molecular weight of 431.35 g/mol. Its IUPAC name is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole.

Molecular Properties

Compound Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole
PubChem CID164681718
Molecular FormulaC21H16F7NO
Molecular Weight431.35 g/mol
Exact Mass431.11
IUPAC Name3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole
SMILESCc1c(-c2ccc(F)c(C(F)(F)F)c2)c(C)n(-c2ccc(OC(F)(F)F)cc2)c1C
InChIInChI=1S/C21H16F7NO/c1-11-12(2)29(15-5-7-16(8-6-15)30-21(26,27)28)13(3)19(11)14-4-9-18(22)17(10-14)20(23,24)25/h4-10H,1-3H3
InChIKeyDOLIXMODBULURH-UHFFFAOYSA-N
XLogP7.13
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.35
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole?
The IUPAC name of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole (CID 164681718) is 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole.
What is the SMILES notation for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole?
The canonical SMILES for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole is Cc1c(-c2ccc(F)c(C(F)(F)F)c2)c(C)n(-c2ccc(OC(F)(F)F)cc2)c1C.
What is the InChIKey of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole?
The InChIKey is DOLIXMODBULURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F7NO/c1-11-12(2)29(15-5-7-16(8-6-15)30-21(26,27)28)13(3)19(11)14-4-9-18(22)17(10-14)20(23,24)25/h4-10H,1-3H3.
What are the key properties of 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole?
3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole has a molecular weight of 431.35 g/mol, XLogP of 7.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-fluoro-3-(trifluoromethyl)phenyl]-2,4,5-trimethyl-1-[4-(trifluoromethoxy)phenyl]pyrrole is sourced from PubChem (CID 164681718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).