N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine

C15H23F2NS — CID 65132746

IUPACN-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C15H23F2NS/c1-5-6-18-14(10-19-15(2,3)4)11-7-12(16)9-13(17)8-11/h7-9,14,18H,5-6,10H2,1-4H3
InChIKeyPSTOJMXTJANPSF-UHFFFAOYSA-N
MW287.42 g/mol
LogP4.54
Rot. Bonds6

About N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine

N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine (PubChem CID 65132746) has the molecular formula C15H23F2NS and a molecular weight of 287.42 g/mol. Its IUPAC name is N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine
PubChem CID65132746
Molecular FormulaC15H23F2NS
Molecular Weight287.42 g/mol
Exact Mass287.15
IUPAC NameN-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1cc(F)cc(F)c1
InChIInChI=1S/C15H23F2NS/c1-5-6-18-14(10-19-15(2,3)4)11-7-12(16)9-13(17)8-11/h7-9,14,18H,5-6,10H2,1-4H3
InChIKeyPSTOJMXTJANPSF-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-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 65132803
1-tert-butylsulfanyl-3-(3,5-difluorophenyl)-N-propylpropan-2-amine
CID 105406268
N-[1-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxy]ethyl]propan-1-amine
CID 105142084
N-[2-ethylsulfanyl-1-(3-fluoro-5-methylphenyl)ethyl]propan-1-amine
CID 79704216
N-[2-tert-butylsulfanyl-1-(5-fluoro-2-methoxyphenyl)ethyl]propan-1-amine
CID 82770576
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
N-[2-tert-butylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propan-1-amine
CID 64612616
N-[2-tert-butylsulfanyl-1-(1-propylpyrazol-4-yl)ethyl]propan-1-amine
CID 65132582
1-(3,5-difluorophenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 115851763
N-[1-(3,5-difluorophenyl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 63417284
2-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(propylamino)ethanol
CID 115351216

Frequently Asked Questions

What is the IUPAC name of N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine?
The IUPAC name of N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine (CID 65132746) is N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine is CCCNC(CSC(C)(C)C)c1cc(F)cc(F)c1.
What is the InChIKey of N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine?
The InChIKey is PSTOJMXTJANPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2NS/c1-5-6-18-14(10-19-15(2,3)4)11-7-12(16)9-13(17)8-11/h7-9,14,18H,5-6,10H2,1-4H3.
What are the key properties of N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine?
N-[2-tert-butylsulfanyl-1-(3,5-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-(3,5-difluorophenyl)ethyl]propan-1-amine is sourced from PubChem (CID 65132746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).