1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine

C12H17F2NS — CID 91127095

IUPAC1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine
SMILESCCC(F)(F)c1ccccc1C(N)CSC
InChIInChI=1S/C12H17F2NS/c1-3-12(13,14)10-7-5-4-6-9(10)11(15)8-16-2/h4-7,11H,3,8,15H2,1-2H3
InChIKeyCTGOVGDFUUCZTI-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.55
Rot. Bonds5

About 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine

1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine (PubChem CID 91127095) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine.

Molecular Properties

Compound Name1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine
PubChem CID91127095
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine
SMILESCCC(F)(F)c1ccccc1C(N)CSC
InChIInChI=1S/C12H17F2NS/c1-3-12(13,14)10-7-5-4-6-9(10)11(15)8-16-2/h4-7,11H,3,8,15H2,1-2H3
InChIKeyCTGOVGDFUUCZTI-UHFFFAOYSA-N
XLogP3.55
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine?
The IUPAC name of 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine (CID 91127095) is 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine.
What is the SMILES notation for 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine?
The canonical SMILES for 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine is CCC(F)(F)c1ccccc1C(N)CSC.
What is the InChIKey of 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine?
The InChIKey is CTGOVGDFUUCZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-3-12(13,14)10-7-5-4-6-9(10)11(15)8-16-2/h4-7,11H,3,8,15H2,1-2H3.
What are the key properties of 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine?
1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine has a molecular weight of 245.34 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-difluoropropyl)phenyl]-2-methylsulfanylethanamine is sourced from PubChem (CID 91127095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).