N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine

C15H23F2NS — CID 65132803

IUPACN-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NS/c1-5-8-18-14(10-19-15(2,3)4)11-6-7-12(16)13(17)9-11/h6-7,9,14,18H,5,8,10H2,1-4H3
InChIKeyNEIHJQWHYUZQAS-UHFFFAOYSA-N
MW287.42 g/mol
LogP4.54
Rot. Bonds6

About N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine

N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine (PubChem CID 65132803) has the molecular formula C15H23F2NS and a molecular weight of 287.42 g/mol. Its IUPAC name is N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine
PubChem CID65132803
Molecular FormulaC15H23F2NS
Molecular Weight287.42 g/mol
Exact Mass287.15
IUPAC NameN-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C15H23F2NS/c1-5-8-18-14(10-19-15(2,3)4)11-6-7-12(16)13(17)9-11/h6-7,9,14,18H,5,8,10H2,1-4H3
InChIKeyNEIHJQWHYUZQAS-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-tert-butylsulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 65132971
N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 65132746
N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
CID 64612616
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
N-[1-(3,4-difluorophenyl)-2-(2,2,2-trifluoroethoxy)ethyl]propan-1-amine
CID 103207376
1-(3,4-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 79093220
1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine
CID 104804644
1-(3-fluoro-4-methylphenyl)-3-methoxy-3-methyl-N-propylbutan-1-amine
CID 107130389
N-[1-(3,4-difluorophenyl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 65478104
1-(3,4-difluorophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 62601882
methyl 3-(3,4-difluorophenyl)-3-(propylamino)propanoate
CID 65235912
1-(4-fluoro-3-methylphenyl)-3,3-dimethyl-N-propylbutan-1-amine
CID 63890244

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine (CID 65132803) is N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine is CCCNC(CSC(C)(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine?
The InChIKey is NEIHJQWHYUZQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NS/c1-5-8-18-14(10-19-15(2,3)4)11-6-7-12(16)13(17)9-11/h6-7,9,14,18H,5,8,10H2,1-4H3.
What are the key properties of N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine?
N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine has a molecular weight of 287.42 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 65132803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).