4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile

C16H12F3NS — CID 134058065

IUPAC4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NS/c17-16(18,19)15-3-1-2-14(8-15)11-21-10-13-6-4-12(9-20)5-7-13/h1-8H,10-11H2
InChIKeyKYOZFHAJZUXGQJ-UHFFFAOYSA-N
MW307.34 g/mol
LogP5.01
Rot. Bonds4

About 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile

4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile (PubChem CID 134058065) has the molecular formula C16H12F3NS and a molecular weight of 307.34 g/mol. Its IUPAC name is 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
PubChem CID134058065
Molecular FormulaC16H12F3NS
Molecular Weight307.34 g/mol
Exact Mass307.06
IUPAC Name4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile
SMILESN#Cc1ccc(CSCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C16H12F3NS/c17-16(18,19)15-3-1-2-14(8-15)11-21-10-13-6-4-12(9-20)5-7-13/h1-8H,10-11H2
InChIKeyKYOZFHAJZUXGQJ-UHFFFAOYSA-N
XLogP5.01
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.34
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(trifluoromethyl)phenyl]methyl]benzonitrile
CID 162534916
4-[1-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 115481025
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]benzonitrile
CID 134956845
4-[2-imino-2-[3-(trifluoromethyl)phenyl]ethyl]benzonitrile
CID 22897514
4-cyano-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 18291756
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132
4-[[3-(trifluoromethyl)phenyl]methylamino]benzene-1,3-dicarbonitrile
CID 174921966
4-[(4-aminophenyl)methylsulfanylmethyl]benzonitrile
CID 82178515
3-[(4-propan-2-ylphenyl)methylsulfanylmethyl]benzonitrile
CID 82178012
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethenone
CID 22613247
3-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]azetidine
CID 66289904

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile (CID 134058065) is 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile is N#Cc1ccc(CSCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile?
The InChIKey is KYOZFHAJZUXGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NS/c17-16(18,19)15-3-1-2-14(8-15)11-21-10-13-6-4-12(9-20)5-7-13/h1-8H,10-11H2.
What are the key properties of 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile?
4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile has a molecular weight of 307.34 g/mol, XLogP of 5.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(trifluoromethyl)phenyl]methylsulfanylmethyl]benzonitrile is sourced from PubChem (CID 134058065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).