2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile

C16H14FN3 — CID 166308706

IUPAC2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile
SMILESCC1CN(C(C#N)c2ccc(F)cc2)c2cccnc21
InChIInChI=1S/C16H14FN3/c1-11-10-20(14-3-2-8-19-16(11)14)15(9-18)12-4-6-13(17)7-5-12/h2-8,11,15H,10H2,1H3
InChIKeyJKPCONBHYLTYHC-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.41
Rot. Bonds2

About 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile

2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile (PubChem CID 166308706) has the molecular formula C16H14FN3 and a molecular weight of 267.31 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile
PubChem CID166308706
Molecular FormulaC16H14FN3
Molecular Weight267.31 g/mol
Exact Mass267.12
IUPAC Name2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile
SMILESCC1CN(C(C#N)c2ccc(F)cc2)c2cccnc21
InChIInChI=1S/C16H14FN3/c1-11-10-20(14-3-2-8-19-16(11)14)15(9-18)12-4-6-13(17)7-5-12/h2-8,11,15H,10H2,1H3
InChIKeyJKPCONBHYLTYHC-UHFFFAOYSA-N
XLogP3.41
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile?
The IUPAC name of 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile (CID 166308706) is 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile.
What is the SMILES notation for 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile?
The canonical SMILES for 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile is CC1CN(C(C#N)c2ccc(F)cc2)c2cccnc21.
What is the InChIKey of 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile?
The InChIKey is JKPCONBHYLTYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3/c1-11-10-20(14-3-2-8-19-16(11)14)15(9-18)12-4-6-13(17)7-5-12/h2-8,11,15H,10H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile?
2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile has a molecular weight of 267.31 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-2-(3-methyl-2,3-dihydropyrrolo[3,2-b]pyridin-1-yl)acetonitrile is sourced from PubChem (CID 166308706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).