1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine

C16H12F6N2 — CID 141103319

IUPAC1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCc1ccc2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C16H12F6N2/c1-9-2-3-10-6-7-24(14(10)23-9)13-5-4-11(15(17,18)19)8-12(13)16(20,21)22/h2-5,8H,6-7H2,1H3
InChIKeyYAEUNFOHIWLXHK-UHFFFAOYSA-N
MW346.27 g/mol
LogP5.12
Rot. Bonds1

About 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine

1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine (PubChem CID 141103319) has the molecular formula C16H12F6N2 and a molecular weight of 346.27 g/mol. Its IUPAC name is 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine.

Molecular Properties

Compound Name1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
PubChem CID141103319
Molecular FormulaC16H12F6N2
Molecular Weight346.27 g/mol
Exact Mass346.09
IUPAC Name1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine
SMILESCc1ccc2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2
InChIInChI=1S/C16H12F6N2/c1-9-2-3-10-6-7-24(14(10)23-9)13-5-4-11(15(17,18)19)8-12(13)16(20,21)22/h2-5,8H,6-7H2,1H3
InChIKeyYAEUNFOHIWLXHK-UHFFFAOYSA-N
XLogP5.12
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.27
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The IUPAC name of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine (CID 141103319) is 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine.
What is the SMILES notation for 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The canonical SMILES for 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine is Cc1ccc2c(n1)N(c1ccc(C(F)(F)F)cc1C(F)(F)F)CC2.
What is the InChIKey of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine?
The InChIKey is YAEUNFOHIWLXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2/c1-9-2-3-10-6-7-24(14(10)23-9)13-5-4-11(15(17,18)19)8-12(13)16(20,21)22/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine?
1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine has a molecular weight of 346.27 g/mol, XLogP of 5.12, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-bis(trifluoromethyl)phenyl]-6-methyl-2,3-dihydropyrrolo[2,3-b]pyridine is sourced from PubChem (CID 141103319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).