1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine

C12H17F2NS — CID 65129194

IUPAC1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NS/c1-3-7-16-8-11(15-2)12-9(13)5-4-6-10(12)14/h4-6,11,15H,3,7-8H2,1-2H3
InChIKeyCVRGYQLTWDKMIF-UHFFFAOYSA-N
MW245.34 g/mol
LogP3.37
Rot. Bonds6

About 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine

1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine (PubChem CID 65129194) has the molecular formula C12H17F2NS and a molecular weight of 245.34 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine
PubChem CID65129194
Molecular FormulaC12H17F2NS
Molecular Weight245.34 g/mol
Exact Mass245.10
IUPAC Name1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine
SMILESCCCSCC(NC)c1c(F)cccc1F
InChIInChI=1S/C12H17F2NS/c1-3-7-16-8-11(15-2)12-9(13)5-4-6-10(12)14/h4-6,11,15H,3,7-8H2,1-2H3
InChIKeyCVRGYQLTWDKMIF-UHFFFAOYSA-N
XLogP3.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-difluorophenyl)-N-methyloctan-1-amine
CID 79523217
N-methyl-1-phenyl-2-propylsulfanylethanamine
CID 64613859
1-(3-fluoro-4-pyridinyl)-N-methyl-2-propylsulfanylethanamine
CID 104738272
1-(2,6-difluorophenyl)-N',N'-diethyl-N-methylpropane-1,3-diamine
CID 79087903
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-2-propylsulfanylethanamine
CID 107288956
1-(2,5-dichlorophenyl)-N-methyl-2-propylsulfanylethanamine
CID 65129380
[1-(7-fluoro-1-benzofuran-2-yl)-2-propylsulfanylethyl]hydrazine
CID 105225894
3-(2,6-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236427
1-(furan-3-yl)-N-methyl-2-propylsulfanylethanamine
CID 65128503
3-[1-(methylamino)-2-propylsulfanylethyl]pyridin-2-amine
CID 65128801
N-methyl-1-(2-methylpyrazol-3-yl)-2-propylsulfanylethanamine
CID 65128677
N-methyl-1-(4-propan-2-yloxyphenyl)-2-propylsulfanylethanamine
CID 64615512

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine?
The IUPAC name of 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine (CID 65129194) is 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine.
What is the SMILES notation for 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine?
The canonical SMILES for 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine is CCCSCC(NC)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine?
The InChIKey is CVRGYQLTWDKMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2NS/c1-3-7-16-8-11(15-2)12-9(13)5-4-6-10(12)14/h4-6,11,15H,3,7-8H2,1-2H3.
What are the key properties of 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine?
1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine has a molecular weight of 245.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)-N-methyl-2-propylsulfanylethanamine is sourced from PubChem (CID 65129194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).