N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine

C16H24F3NS — CID 107764275

IUPACN-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCCNC(CSCCC(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H24F3NS/c1-4-20-15(11-21-9-8-12(2)3)13-6-5-7-14(10-13)16(17,18)19/h5-7,10,12,15,20H,4,8-9,11H2,1-3H3
InChIKeyZGDYHHUAMAWFCH-UHFFFAOYSA-N
MW319.44 g/mol
LogP5.14
Rot. Bonds8

About N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine

N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 107764275) has the molecular formula C16H24F3NS and a molecular weight of 319.44 g/mol. Its IUPAC name is N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID107764275
Molecular FormulaC16H24F3NS
Molecular Weight319.44 g/mol
Exact Mass319.16
IUPAC NameN-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCCNC(CSCCC(C)C)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H24F3NS/c1-4-20-15(11-21-9-8-12(2)3)13-6-5-7-14(10-13)16(17,18)19/h5-7,10,12,15,20H,4,8-9,11H2,1-3H3
InChIKeyZGDYHHUAMAWFCH-UHFFFAOYSA-N
XLogP5.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.44
LogP ≤ 55.14
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-ethyl-2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64633057
N-[2-(2-methylpropylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 64610296
N-[2-butylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]propan-1-amine
CID 64611916
N-ethyl-4-methoxy-1-[3-(trifluoromethyl)phenyl]pentan-1-amine
CID 105141438
N,3-diethyl-1-[3-(trifluoromethyl)phenyl]pentan-1-amine
CID 82920537
4-ethoxy-N-ethyl-1-[3-(trifluoromethyl)phenyl]butan-1-amine
CID 105141419
N-ethyl-2-propan-2-ylsulfonyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64675011
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
[5-methyl-1-[3-(trifluoromethyl)phenyl]hexyl]hydrazine
CID 105193980
2-ethoxy-N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 64535416
N-ethyl-2-propylsulfinyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64652363

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine (CID 107764275) is N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine is CCNC(CSCCC(C)C)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is ZGDYHHUAMAWFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NS/c1-4-20-15(11-21-9-8-12(2)3)13-6-5-7-14(10-13)16(17,18)19/h5-7,10,12,15,20H,4,8-9,11H2,1-3H3.
What are the key properties of N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine?
N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 319.44 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-(3-methylbutylsulfanyl)-1-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 107764275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).