1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine

C12H13F6NS — CID 64615079

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine
SMILESCCSCC(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F6NS/c1-2-20-6-10(19)7-3-8(11(13,14)15)5-9(4-7)12(16,17)18/h3-5,10H,2,6,19H2,1H3
InChIKeyWKFREFFCUNXCPW-UHFFFAOYSA-N
MW317.30 g/mol
LogP4.48
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine

1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine (PubChem CID 64615079) has the molecular formula C12H13F6NS and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine
PubChem CID64615079
Molecular FormulaC12H13F6NS
Molecular Weight317.30 g/mol
Exact Mass317.07
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine
SMILESCCSCC(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F6NS/c1-2-20-6-10(19)7-3-8(11(13,14)15)5-9(4-7)12(16,17)18/h3-5,10H,2,6,19H2,1H3
InChIKeyWKFREFFCUNXCPW-UHFFFAOYSA-N
XLogP4.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]propan-1-amine
CID 18543623
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 171218098
(1S)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethanamine
CID 143923962
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropan-1-amine;hydrochloride
CID 171218097
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-3-methylbut-3-en-1-amine
CID 171198597
(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butan-1-amine
CID 170896665
2-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 107128759
(1R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171198600
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-methylbutan-1-amine;hydrochloride
CID 171218118
ethyl 2-[2-amino-2-[3-(trifluoromethyl)phenyl]ethyl]sulfanylacetate
CID 64612931
2-propan-2-ylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 64634045
(1R)-2-methylsulfanyl-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 94603339

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine (CID 64615079) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine is CCSCC(N)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine?
The InChIKey is WKFREFFCUNXCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NS/c1-2-20-6-10(19)7-3-8(11(13,14)15)5-9(4-7)12(16,17)18/h3-5,10H,2,6,19H2,1H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine?
1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine has a molecular weight of 317.30 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-ethylsulfanylethanamine is sourced from PubChem (CID 64615079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).