1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine

C11H13F2NS — CID 84792860

IUPAC1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine
SMILESNC1(c2ccccc2SCC(F)F)CC1
InChIInChI=1S/C11H13F2NS/c12-10(13)7-15-9-4-2-1-3-8(9)11(14)5-6-11/h1-4,10H,5-7,14H2
InChIKeyDFRCCOWDTILHOB-UHFFFAOYSA-N
MW229.30 g/mol
LogP2.99
Rot. Bonds4

About 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine

1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine (PubChem CID 84792860) has the molecular formula C11H13F2NS and a molecular weight of 229.30 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine
PubChem CID84792860
Molecular FormulaC11H13F2NS
Molecular Weight229.30 g/mol
Exact Mass229.07
IUPAC Name1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine
SMILESNC1(c2ccccc2SCC(F)F)CC1
InChIInChI=1S/C11H13F2NS/c12-10(13)7-15-9-4-2-1-3-8(9)11(14)5-6-11/h1-4,10H,5-7,14H2
InChIKeyDFRCCOWDTILHOB-UHFFFAOYSA-N
XLogP2.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.30
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine?
The IUPAC name of 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine (CID 84792860) is 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine.
What is the SMILES notation for 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine?
The canonical SMILES for 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine is NC1(c2ccccc2SCC(F)F)CC1.
What is the InChIKey of 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine?
The InChIKey is DFRCCOWDTILHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NS/c12-10(13)7-15-9-4-2-1-3-8(9)11(14)5-6-11/h1-4,10H,5-7,14H2.
What are the key properties of 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine?
1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine has a molecular weight of 229.30 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethylsulfanyl)phenyl]cyclopropan-1-amine is sourced from PubChem (CID 84792860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).