2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile

C13H14F2N2S — CID 65481138

IUPAC2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2ccccc2SC(F)F)CC1
InChIInChI=1S/C13H14F2N2S/c14-12(15)18-11-4-2-1-3-10(11)17-9-13(5-6-13)7-8-16/h1-4,12,17H,5-7,9H2
InChIKeyDLLKWCWSZWIKAQ-UHFFFAOYSA-N
MW268.33 g/mol
LogP4.11
Rot. Bonds6

About 2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile

2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile (PubChem CID 65481138) has the molecular formula C13H14F2N2S and a molecular weight of 268.33 g/mol. Its IUPAC name is 2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile.

Molecular Properties

Compound Name2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile
PubChem CID65481138
Molecular FormulaC13H14F2N2S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile
SMILESN#CCC1(CNc2ccccc2SC(F)F)CC1
InChIInChI=1S/C13H14F2N2S/c14-12(15)18-11-4-2-1-3-10(11)17-9-13(5-6-13)7-8-16/h1-4,12,17H,5-7,9H2
InChIKeyDLLKWCWSZWIKAQ-UHFFFAOYSA-N
XLogP4.11
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
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-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile?
The IUPAC name of 2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile (CID 65481138) is 2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile.
What is the SMILES notation for 2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile?
The canonical SMILES for 2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile is N#CCC1(CNc2ccccc2SC(F)F)CC1.
What is the InChIKey of 2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile?
The InChIKey is DLLKWCWSZWIKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2S/c14-12(15)18-11-4-2-1-3-10(11)17-9-13(5-6-13)7-8-16/h1-4,12,17H,5-7,9H2.
What are the key properties of 2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile?
2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile has a molecular weight of 268.33 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[2-(difluoromethylsulfanyl)anilino]methyl]cyclopropyl]acetonitrile is sourced from PubChem (CID 65481138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).