6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine

C12H12ClF3N2 — CID 123591309

IUPAC6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine
SMILESCCc1cn(C(C)C(F)(F)F)c2cc(Cl)ncc12
InChIInChI=1S/C12H12ClF3N2/c1-3-8-6-18(7(2)12(14,15)16)10-4-11(13)17-5-9(8)10/h4-7H,3H2,1-2H3
InChIKeyDKLHDDWRIBNJES-UHFFFAOYSA-N
MW276.69 g/mol
LogP4.38
Rot. Bonds2

About 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine

6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine (PubChem CID 123591309) has the molecular formula C12H12ClF3N2 and a molecular weight of 276.69 g/mol. Its IUPAC name is 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine
PubChem CID123591309
Molecular FormulaC12H12ClF3N2
Molecular Weight276.69 g/mol
Exact Mass276.06
IUPAC Name6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine
SMILESCCc1cn(C(C)C(F)(F)F)c2cc(Cl)ncc12
InChIInChI=1S/C12H12ClF3N2/c1-3-8-6-18(7(2)12(14,15)16)10-4-11(13)17-5-9(8)10/h4-7H,3H2,1-2H3
InChIKeyDKLHDDWRIBNJES-UHFFFAOYSA-N
XLogP4.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.69
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chlorophenyl)indolizine
CID 346941
4-(2-Methyl-1-pyrrolidyl)-7-chloroquinoline
CID 95382
1-[(6-Chloropyridin-3-yl)methyl]indole
CID 3805426
6-Chloro-1-methyl-1H-indole
CID 15335321
(E)-4-(2-(5-chloro-1-methyl-1H-indol-3-yl)vinyl)-1-methylpyridin-1-ium iodide
CID 24761059
1-[2-(3-Chlorophenyl)ethynyl]-3-methyl-7-(trifluoromethyl)pyrrolo[1,2-a]pyrazine
CID 44453214
2-Chloro-8-fluoro-5-methylindolo[3,2-c]quinoline
CID 118733615
2-(3-Chlorophenyl)indolizine
CID 868222
3-Chloro-1-(3-pyridylmethyl)-6-[3-
CID 124176464
(Z)-4-(5-chloro-2-methyl-3-(pyridin-3-yl)-1H-indol-1-yl)-3-fluorobut-2-en-1-amine
CID 130302625
(Z)-4-(5-chloro-2-methyl-3-(pyridin-4-yl)-1H-indol-1-yl)-3-fluorobut-2-en-1-amine
CID 130340808
6-Chloro-3-((4-methyl-1-piperazinyl)methyl)-1H-pyrrolo(3,2-c)pyridine
CID 5746390

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine?
The IUPAC name of 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine (CID 123591309) is 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine?
The canonical SMILES for 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine is CCc1cn(C(C)C(F)(F)F)c2cc(Cl)ncc12.
What is the InChIKey of 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine?
The InChIKey is DKLHDDWRIBNJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2/c1-3-8-6-18(7(2)12(14,15)16)10-4-11(13)17-5-9(8)10/h4-7H,3H2,1-2H3.
What are the key properties of 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine?
6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine has a molecular weight of 276.69 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethyl-1-(1,1,1-trifluoropropan-2-yl)pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 123591309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).