2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile

C14H10ClF3N2S — CID 22235053

IUPAC2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
SMILESC=C(Cl)CC(C#N)(C#N)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H10ClF3N2S/c1-10(15)6-13(8-19,9-20)7-11-2-4-12(5-3-11)21-14(16,17)18/h2-5H,1,6-7H2
InChIKeyHQGLCRDAUJKAHO-UHFFFAOYSA-N
MW330.76 g/mol
LogP5.02
Rot. Bonds5

About 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile

2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile (PubChem CID 22235053) has the molecular formula C14H10ClF3N2S and a molecular weight of 330.76 g/mol. Its IUPAC name is 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile.

Molecular Properties

Compound Name2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
PubChem CID22235053
Molecular FormulaC14H10ClF3N2S
Molecular Weight330.76 g/mol
Exact Mass330.02
IUPAC Name2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
SMILESC=C(Cl)CC(C#N)(C#N)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C14H10ClF3N2S/c1-10(15)6-13(8-19,9-20)7-11-2-4-12(5-3-11)21-14(16,17)18/h2-5H,1,6-7H2
InChIKeyHQGLCRDAUJKAHO-UHFFFAOYSA-N
XLogP5.02
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.76
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(trifluoromethylsulfanyl)phenyl]propanenitrile
CID 53434468
2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
CID 22234991
1-(trifluoromethylsulfanyl)-4-(3,3,3-trifluoropropylsulfanylmethyl)benzene
CID 86059227
1-prop-1-en-2-yl-4-(trifluoromethylsulfanyl)benzene
CID 67046987
1-(1-fluoroethenyl)-4-(trifluoromethylsulfanyl)benzene
CID 145093427
1-propyl-4-(trifluoromethylsulfanyl)benzene
CID 70828854
[4-(trifluoromethylsulfanyl)phenyl] cyanate
CID 176737925
4-(trifluoromethylsulfanyl)aniline;hydrochloride
CID 71758701
(2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine
CID 162376716
2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22185754
2-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 170892191
2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22235017

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile?
The IUPAC name of 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile (CID 22235053) is 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile.
What is the SMILES notation for 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile?
The canonical SMILES for 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile is C=C(Cl)CC(C#N)(C#N)Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile?
The InChIKey is HQGLCRDAUJKAHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2S/c1-10(15)6-13(8-19,9-20)7-11-2-4-12(5-3-11)21-14(16,17)18/h2-5H,1,6-7H2.
What are the key properties of 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile?
2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile has a molecular weight of 330.76 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroprop-2-enyl)-2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile is sourced from PubChem (CID 22235053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).