3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine

C11H15F2NS — CID 116838711

IUPAC3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine
SMILESCNCCC(F)(F)c1ccc(SC)cc1
InChIInChI=1S/C11H15F2NS/c1-14-8-7-11(12,13)9-3-5-10(15-2)6-4-9/h3-6,14H,7-8H2,1-2H3
InChIKeyYLGXEAOVCBVIBU-UHFFFAOYSA-N
MW231.31 g/mol
LogP3.11
Rot. Bonds5

About 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine

3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine (PubChem CID 116838711) has the molecular formula C11H15F2NS and a molecular weight of 231.31 g/mol. Its IUPAC name is 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine.

Molecular Properties

Compound Name3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine
PubChem CID116838711
Molecular FormulaC11H15F2NS
Molecular Weight231.31 g/mol
Exact Mass231.09
IUPAC Name3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine
SMILESCNCCC(F)(F)c1ccc(SC)cc1
InChIInChI=1S/C11H15F2NS/c1-14-8-7-11(12,13)9-3-5-10(15-2)6-4-9/h3-6,14H,7-8H2,1-2H3
InChIKeyYLGXEAOVCBVIBU-UHFFFAOYSA-N
XLogP3.11
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine?
The IUPAC name of 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine (CID 116838711) is 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine.
What is the SMILES notation for 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine?
The canonical SMILES for 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine is CNCCC(F)(F)c1ccc(SC)cc1.
What is the InChIKey of 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine?
The InChIKey is YLGXEAOVCBVIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NS/c1-14-8-7-11(12,13)9-3-5-10(15-2)6-4-9/h3-6,14H,7-8H2,1-2H3.
What are the key properties of 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine?
3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine has a molecular weight of 231.31 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-N-methyl-3-(4-methylsulfanylphenyl)propan-1-amine is sourced from PubChem (CID 116838711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).