4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile

C11H6Cl2F3N — CID 170800501

IUPAC4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6Cl2F3N/c12-9-5-7(11(14,15)16)6-10(13)8(9)3-1-2-4-17/h1,3,5-6H,2H2
InChIKeyPDTZDZJILBKWJT-UHFFFAOYSA-N
MW280.08 g/mol
LogP4.94
Rot. Bonds2

About 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile

4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile (PubChem CID 170800501) has the molecular formula C11H6Cl2F3N and a molecular weight of 280.08 g/mol. Its IUPAC name is 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile.

Molecular Properties

Compound Name4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile
PubChem CID170800501
Molecular FormulaC11H6Cl2F3N
Molecular Weight280.08 g/mol
Exact Mass278.98
IUPAC Name4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile
SMILESN#CCC=Cc1c(Cl)cc(C(F)(F)F)cc1Cl
InChIInChI=1S/C11H6Cl2F3N/c12-9-5-7(11(14,15)16)6-10(13)8(9)3-1-2-4-17/h1,3,5-6H,2H2
InChIKeyPDTZDZJILBKWJT-UHFFFAOYSA-N
XLogP4.94
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.08
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-bromoprop-1-enyl)-1,3-dichloro-5-(trifluoromethyl)benzene
CID 169476243
4-[3-hydroxy-5-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800244
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methylbut-3-en-1-amine
CID 170496555
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]but-3-enenitrile
CID 170800313
2-[3-chloro-2-hydroxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84797705
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-oxopropanenitrile
CID 18929427
4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enenitrile
CID 170800175
4-(5-chloro-2-fluorophenyl)but-3-enenitrile
CID 170799230
2-chloro-3-[2,6-dichloro-4-(trifluoromethyl)phenyl]propanenitrile
CID 2781606
4-(4-chloro-3-methylphenyl)but-3-enenitrile
CID 170799183
4-(4-chloro-3-hydroxyphenyl)but-3-enenitrile
CID 170799266
2-[3-chloro-2-methoxy-5-(trifluoromethyl)phenyl]acetonitrile
CID 84803785

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile?
The IUPAC name of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile (CID 170800501) is 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile.
What is the SMILES notation for 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile?
The canonical SMILES for 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile is N#CCC=Cc1c(Cl)cc(C(F)(F)F)cc1Cl.
What is the InChIKey of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile?
The InChIKey is PDTZDZJILBKWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6Cl2F3N/c12-9-5-7(11(14,15)16)6-10(13)8(9)3-1-2-4-17/h1,3,5-6H,2H2.
What are the key properties of 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile?
4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile has a molecular weight of 280.08 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-dichloro-4-(trifluoromethyl)phenyl]but-3-enenitrile is sourced from PubChem (CID 170800501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).