2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine

C12H17F2NS — CID 63818628

IUPAC2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine
SMILESCC(C)CSc1c(F)cc(CCN)cc1F
InChIInChI=1S/C12H17F2NS/c1-8(2)7-16-12-10(13)5-9(3-4-15)6-11(12)14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyGPBVIDIUMSHOJW-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.21
Rot. Bonds5

About 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine

2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine (PubChem CID 63818628) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine
PubChem CID63818628
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine
SMILESCC(C)CSc1c(F)cc(CCN)cc1F
InChIInChI=1S/C12H17F2NS/c1-8(2)7-16-12-10(13)5-9(3-4-15)6-11(12)14/h5-6,8H,3-4,7,15H2,1-2H3
InChIKeyGPBVIDIUMSHOJW-UHFFFAOYSA-N
XLogP3.21
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 ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine?
The IUPAC name of 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine (CID 63818628) is 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine.
What is the SMILES notation for 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine?
The canonical SMILES for 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine is CC(C)CSc1c(F)cc(CCN)cc1F.
What is the InChIKey of 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine?
The InChIKey is GPBVIDIUMSHOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-8(2)7-16-12-10(13)5-9(3-4-15)6-11(12)14/h5-6,8H,3-4,7,15H2,1-2H3.
What are the key properties of 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine?
2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine has a molecular weight of 245.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-(2-methylpropylsulfanyl)phenyl]ethanamine is sourced from PubChem (CID 63818628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).