N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine

C16H24F3NS — CID 64611916

IUPACN-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
SMILESCCCCSCC(NCCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H24F3NS/c1-3-5-10-21-12-15(20-9-4-2)13-7-6-8-14(11-13)16(17,18)19/h6-8,11,15,20H,3-5,9-10,12H2,1-2H3
InChIKeyALJPCSRONKTJKS-UHFFFAOYSA-N
MW319.44 g/mol
LogP5.28
Rot. Bonds9

About N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine

N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine (PubChem CID 64611916) has the molecular formula C16H24F3NS and a molecular weight of 319.44 g/mol. Its IUPAC name is N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
PubChem CID64611916
Molecular FormulaC16H24F3NS
Molecular Weight319.44 g/mol
Exact Mass319.16
IUPAC NameN-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
SMILESCCCCSCC(NCCC)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H24F3NS/c1-3-5-10-21-12-15(20-9-4-2)13-7-6-8-14(11-13)16(17,18)19/h6-8,11,15,20H,3-5,9-10,12H2,1-2H3
InChIKeyALJPCSRONKTJKS-UHFFFAOYSA-N
XLogP5.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.44
LogP ≤ 55.28
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

N-[2-(2-methylpropylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 64610296
N-[2-butan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 64612803
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 60819147
N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 107764275
N-ethyl-2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64633057
3-methyl-N-propyl-1-[3-(trifluoromethyl)phenyl]but-3-en-1-amine
CID 79178039
4-ethoxy-N-propyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 105141501
N-[2-ethylsulfinyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 64652133
N-[2-(1,3-dioxolan-2-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 103546653
N-methyl-1-[3-(trifluoromethyl)phenyl]nonan-1-amine
CID 63414431
1-[3-(trifluoromethyl)phenyl]nonylhydrazine
CID 105193857
N-propyl-2-[3-(trifluoromethyl)phenyl]hexan-3-amine
CID 83050807

Frequently Asked Questions

What is the IUPAC name of N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine (CID 64611916) is N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine is CCCCSCC(NCCC)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine?
The InChIKey is ALJPCSRONKTJKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NS/c1-3-5-10-21-12-15(20-9-4-2)13-7-6-8-14(11-13)16(17,18)19/h6-8,11,15,20H,3-5,9-10,12H2,1-2H3.
What are the key properties of N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine?
N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine has a molecular weight of 319.44 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 64611916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).