2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile

C13H15F3N2S — CID 54887323

IUPAC2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
SMILESCC(C)CNC(C#N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2S/c1-9(2)8-18-12(7-17)10-3-5-11(6-4-10)19-13(14,15)16/h3-6,9,12,18H,8H2,1-2H3
InChIKeyPWLGVGNFGKCTRC-UHFFFAOYSA-N
MW288.34 g/mol
LogP4.11
Rot. Bonds5

About 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile

2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile (PubChem CID 54887323) has the molecular formula C13H15F3N2S and a molecular weight of 288.34 g/mol. Its IUPAC name is 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
PubChem CID54887323
Molecular FormulaC13H15F3N2S
Molecular Weight288.34 g/mol
Exact Mass288.09
IUPAC Name2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile
SMILESCC(C)CNC(C#N)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H15F3N2S/c1-9(2)8-18-12(7-17)10-3-5-11(6-4-10)19-13(14,15)16/h3-6,9,12,18H,8H2,1-2H3
InChIKeyPWLGVGNFGKCTRC-UHFFFAOYSA-N
XLogP4.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile?
The IUPAC name of 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile (CID 54887323) is 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile?
The canonical SMILES for 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile is CC(C)CNC(C#N)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile?
The InChIKey is PWLGVGNFGKCTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2S/c1-9(2)8-18-12(7-17)10-3-5-11(6-4-10)19-13(14,15)16/h3-6,9,12,18H,8H2,1-2H3.
What are the key properties of 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile?
2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile has a molecular weight of 288.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]acetonitrile is sourced from PubChem (CID 54887323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).