5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol

C16H18F3NO2S — CID 54110348

IUPAC5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
SMILESCCSCCNc1oc(C)c(O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO2S/c1-3-23-8-7-20-15-13(14(21)10(2)22-15)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,20-21H,3,7-8H2,1-2H3
InChIKeyNGQKNAZVVMYVOJ-UHFFFAOYSA-N
MW345.39 g/mol
LogP5.14
Rot. Bonds6

About 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol

5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol (PubChem CID 54110348) has the molecular formula C16H18F3NO2S and a molecular weight of 345.39 g/mol. Its IUPAC name is 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol.

Molecular Properties

Compound Name5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
PubChem CID54110348
Molecular FormulaC16H18F3NO2S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Name5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
SMILESCCSCCNc1oc(C)c(O)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO2S/c1-3-23-8-7-20-15-13(14(21)10(2)22-15)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,20-21H,3,7-8H2,1-2H3
InChIKeyNGQKNAZVVMYVOJ-UHFFFAOYSA-N
XLogP5.14
TPSA45.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.39
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(ethylsulfanylmethylamino)-2-(1H-pyrrol-3-yl)-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54229522
2-bromo-N-(2-ethylsulfanylethyl)-5-(trifluoromethyl)aniline
CID 114042790
methyl 2-[[4-hydroxy-5-phenyl-3-[3-(trifluoromethyl)phenyl]furan-2-yl]amino]butanoate
CID 54518861
5-amino-2-propan-2-yl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54210740
N-[[4-methyl-3-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethanamine
CID 105408643
N-ethyl-6-[3-(trifluoromethyl)phenyl]pyridazin-3-amine
CID 62201435
4-[4-[3-(trifluoromethyl)phenyl]phenyl]phenol
CID 142750929
2-methyl-4-[3-(trifluoromethyl)phenyl]pyridin-3-ol
CID 133091916
2-butyl-5-(methylamino)-4-[3-(trifluoromethyl)phenyl]thiophen-3-ol
CID 54282882
3,4-bis(4-tert-butylphenyl)-2,5-bis[3-(trifluoromethyl)phenyl]furan
CID 50993914
1,3-bis(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]benzene
CID 57112029
5-(dimethylamino)-2-pyrrol-1-yl-4-[3-(trifluoromethyl)phenyl]furan-3-ol
CID 54070349

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol?
The IUPAC name of 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol (CID 54110348) is 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol.
What is the SMILES notation for 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol?
The canonical SMILES for 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol is CCSCCNc1oc(C)c(O)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol?
The InChIKey is NGQKNAZVVMYVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2S/c1-3-23-8-7-20-15-13(14(21)10(2)22-15)11-5-4-6-12(9-11)16(17,18)19/h4-6,9,20-21H,3,7-8H2,1-2H3.
What are the key properties of 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol?
5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol has a molecular weight of 345.39 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethylsulfanylethylamino)-2-methyl-4-[3-(trifluoromethyl)phenyl]furan-3-ol is sourced from PubChem (CID 54110348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).