2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol

C19H21F4NOS — CID 68586871

IUPAC2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C19H21F4NOS/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3
InChIKeyQIDMLWHRKDBETE-UHFFFAOYSA-N
MW387.44 g/mol
LogP5.03
Rot. Bonds7

About 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol

2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol (PubChem CID 68586871) has the molecular formula C19H21F4NOS and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol.

Molecular Properties

Compound Name2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
PubChem CID68586871
Molecular FormulaC19H21F4NOS
Molecular Weight387.44 g/mol
Exact Mass387.13
IUPAC Name2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
SMILESCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C19H21F4NOS/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3
InChIKeyQIDMLWHRKDBETE-UHFFFAOYSA-N
XLogP5.03
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
The IUPAC name of 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol (CID 68586871) is 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol.
What is the SMILES notation for 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
The canonical SMILES for 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol is CC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
The InChIKey is QIDMLWHRKDBETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4NOS/c1-18(24,12-25)9-3-4-13-7-8-16(11-17(13)20)26-15-6-2-5-14(10-15)19(21,22)23/h2,5-8,10-11,25H,3-4,9,12,24H2,1H3.
What are the key properties of 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol?
2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol has a molecular weight of 387.44 g/mol, XLogP of 5.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol is sourced from PubChem (CID 68586871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).