2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile

C16H8Cl2F3N3 — CID 3262385

IUPAC2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile
SMILESN#CCC(C#N)(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H8Cl2F3N3/c17-12-3-1-10(2-4-12)15(9-23,5-6-22)14-13(18)7-11(8-24-14)16(19,20)21/h1-4,7-8H,5H2
InChIKeyZAJAIVOEGNDCBC-UHFFFAOYSA-N
MW370.16 g/mol
LogP5.13
Rot. Bonds3

About 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile

2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile (PubChem CID 3262385) has the molecular formula C16H8Cl2F3N3 and a molecular weight of 370.16 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile
PubChem CID3262385
Molecular FormulaC16H8Cl2F3N3
Molecular Weight370.16 g/mol
Exact Mass369.00
IUPAC Name2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile
SMILESN#CCC(C#N)(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H8Cl2F3N3/c17-12-3-1-10(2-4-12)15(9-23,5-6-22)14-13(18)7-11(8-24-14)16(19,20)21/h1-4,7-8H,5H2
InChIKeyZAJAIVOEGNDCBC-UHFFFAOYSA-N
XLogP5.13
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.16
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile (CID 3262385) is 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile is N#CCC(C#N)(c1ccc(Cl)cc1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile?
The InChIKey is ZAJAIVOEGNDCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8Cl2F3N3/c17-12-3-1-10(2-4-12)15(9-23,5-6-22)14-13(18)7-11(8-24-14)16(19,20)21/h1-4,7-8H,5H2.
What are the key properties of 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile?
2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile has a molecular weight of 370.16 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]butanedinitrile is sourced from PubChem (CID 3262385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).