2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol

C20H23ClF3NOS — CID 59839720

IUPAC2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol
SMILESCCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H23ClF3NOS/c1-2-19(25,13-26)10-4-5-14-8-9-17(12-18(14)21)27-16-7-3-6-15(11-16)20(22,23)24/h3,6-9,11-12,26H,2,4-5,10,13,25H2,1H3
InChIKeyDQLNFNHMXWOGFA-UHFFFAOYSA-N
MW417.92 g/mol
LogP5.93
Rot. Bonds8

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

2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol (PubChem CID 59839720) has the molecular formula C20H23ClF3NOS and a molecular weight of 417.92 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol
PubChem CID59839720
Molecular FormulaC20H23ClF3NOS
Molecular Weight417.92 g/mol
Exact Mass417.11
IUPAC Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol
SMILESCCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C20H23ClF3NOS/c1-2-19(25,13-26)10-4-5-14-8-9-17(12-18(14)21)27-16-7-3-6-15(11-16)20(22,23)24/h3,6-9,11-12,26H,2,4-5,10,13,25H2,1H3
InChIKeyDQLNFNHMXWOGFA-UHFFFAOYSA-N
XLogP5.93
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.92
LogP ≤ 55.93
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-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol?
The IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol (CID 59839720) is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol.
What is the SMILES notation for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol?
The canonical SMILES for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol is CCC(N)(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol?
The InChIKey is DQLNFNHMXWOGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3NOS/c1-2-19(25,13-26)10-4-5-14-8-9-17(12-18(14)21)27-16-7-3-6-15(11-16)20(22,23)24/h3,6-9,11-12,26H,2,4-5,10,13,25H2,1H3.
What are the key properties of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol?
2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol has a molecular weight of 417.92 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-ethylpentan-1-ol is sourced from PubChem (CID 59839720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).