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

C18H20Cl2F3NOS — CID 23078179

IUPAC2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride
SMILESCl.NC(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3NOS.ClH/c19-17-10-16(8-7-12(17)3-1-5-14(23)11-24)25-15-6-2-4-13(9-15)18(20,21)22;/h2,4,6-10,14,24H,1,3,5,11,23H2;1H
InChIKeyAHVZCIOYDVEROP-UHFFFAOYSA-N
MW426.33 g/mol
LogP5.57
Rot. Bonds7

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

2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride (PubChem CID 23078179) has the molecular formula C18H20Cl2F3NOS and a molecular weight of 426.33 g/mol. Its IUPAC name is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride
PubChem CID23078179
Molecular FormulaC18H20Cl2F3NOS
Molecular Weight426.33 g/mol
Exact Mass425.06
IUPAC Name2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride
SMILESCl.NC(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C18H19ClF3NOS.ClH/c19-17-10-16(8-7-12(17)3-1-5-14(23)11-24)25-15-6-2-4-13(9-15)18(20,21)22;/h2,4,6-10,14,24H,1,3,5,11,23H2;1H
InChIKeyAHVZCIOYDVEROP-UHFFFAOYSA-N
XLogP5.57
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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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Related Compounds

2-Amino-2-[3-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propyl]propane-1,3-diol
CID 10112822
2-Amino-5-[4-[2-chloro-3,5-bis(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287555
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]hexane-1,3-diol
CID 22287557
2-t-Butoxycarbonylamino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol
CID 23078141
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol
CID 23078180
[2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(hydroxymethyl)pentyl]phosphonic acid
CID 23094208
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol;hydrochloride
CID 23094222
2-Amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-(2-dimethoxyphosphorylethyl)pentan-1-ol
CID 23094223
3-[2-Chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]propan-1-ol
CID 23399169
(r)-2-Amino-5-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]-2-methylpentan-1-ol
CID 24880181
(2R)-2-amino-4-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methylbutan-1-ol
CID 24890499
(2R)-2-amino-5-[2-chloro-4-[3-(difluoromethyl)phenyl]sulfanylphenyl]-2-methylpentan-1-ol
CID 25014617

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride?
The IUPAC name of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride (CID 23078179) is 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride is Cl.NC(CO)CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride?
The InChIKey is AHVZCIOYDVEROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClF3NOS.ClH/c19-17-10-16(8-7-12(17)3-1-5-14(23)11-24)25-15-6-2-4-13(9-15)18(20,21)22;/h2,4,6-10,14,24H,1,3,5,11,23H2;1H.
What are the key properties of 2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride?
2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride has a molecular weight of 426.33 g/mol, XLogP of 5.57, 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-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]pentan-1-ol;hydrochloride is sourced from PubChem (CID 23078179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).