2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride

C18H20Cl2F3NOS — CID 68588401

IUPAC2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
SMILESCC(N)(CO)CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl
InChIInChI=1S/C18H19ClF3NOS.ClH/c1-17(23,11-24)8-7-12-5-6-15(10-16(12)19)25-14-4-2-3-13(9-14)18(20,21)22;/h2-6,9-10,24H,7-8,11,23H2,1H3;1H
InChIKeyFPXNUHKBXSGNGE-UHFFFAOYSA-N
MW426.33 g/mol
LogP5.57
Rot. Bonds6

About 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride

2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride (PubChem CID 68588401) has the molecular formula C18H20Cl2F3NOS and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
PubChem CID68588401
Molecular FormulaC18H20Cl2F3NOS
Molecular Weight426.33 g/mol
Exact Mass425.06
IUPAC Name2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride
SMILESCC(N)(CO)CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl
InChIInChI=1S/C18H19ClF3NOS.ClH/c1-17(23,11-24)8-7-12-5-6-15(10-16(12)19)25-14-4-2-3-13(9-14)18(20,21)22;/h2-6,9-10,24H,7-8,11,23H2,1H3;1H
InChIKeyFPXNUHKBXSGNGE-UHFFFAOYSA-N
XLogP5.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.33
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride?
The IUPAC name of 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride (CID 68588401) is 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride is CC(N)(CO)CCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.Cl.
What is the InChIKey of 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride?
The InChIKey is FPXNUHKBXSGNGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NOS.ClH/c1-17(23,11-24)8-7-12-5-6-15(10-16(12)19)25-14-4-2-3-13(9-14)18(20,21)22;/h2-6,9-10,24H,7-8,11,23H2,1H3;1H.
What are the key properties of 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride?
2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride has a molecular weight of 426.33 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol;hydrochloride is sourced from PubChem (CID 68588401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).