2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile

C13H9ClF3N3 — CID 3401037

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile
SMILESCn1cccc1C(C#N)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H9ClF3N3/c1-20-4-2-3-11(20)9(6-18)12-10(14)5-8(7-19-12)13(15,16)17/h2-5,7,9H,1H3
InChIKeyJTNPPBPABKEVAW-UHFFFAOYSA-N
MW299.68 g/mol
LogP3.75
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile (PubChem CID 3401037) has the molecular formula C13H9ClF3N3 and a molecular weight of 299.68 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile
PubChem CID3401037
Molecular FormulaC13H9ClF3N3
Molecular Weight299.68 g/mol
Exact Mass299.04
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile
SMILESCn1cccc1C(C#N)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H9ClF3N3/c1-20-4-2-3-11(20)9(6-18)12-10(14)5-8(7-19-12)13(15,16)17/h2-5,7,9H,1H3
InChIKeyJTNPPBPABKEVAW-UHFFFAOYSA-N
XLogP3.75
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.68
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile (CID 3401037) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile is Cn1cccc1C(C#N)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile?
The InChIKey is JTNPPBPABKEVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3/c1-20-4-2-3-11(20)9(6-18)12-10(14)5-8(7-19-12)13(15,16)17/h2-5,7,9H,1H3.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile has a molecular weight of 299.68 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(1-methylpyrrol-2-yl)acetonitrile is sourced from PubChem (CID 3401037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).