[3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride

C20H25Cl2F3NO4PS — CID 67077398

IUPAC[3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride
SMILESCl.NC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)CCP(=O)(O)O
InChIInChI=1S/C20H24ClF3NO4PS.ClH/c21-18-12-17(31-16-5-1-4-15(11-16)20(22,23)24)7-6-14(18)3-2-8-19(25,13-26)9-10-30(27,28)29;/h1,4-7,11-12,26H,2-3,8-10,13,25H2,(H2,27,28,29);1H
InChIKeyZSQGQPLZQNYLIV-UHFFFAOYSA-N
MW534.36 g/mol
LogP5.51
Rot. Bonds10

About [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride

[3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride (PubChem CID 67077398) has the molecular formula C20H25Cl2F3NO4PS and a molecular weight of 534.36 g/mol. Its IUPAC name is [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride.

Molecular Properties

Compound Name[3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride
PubChem CID67077398
Molecular FormulaC20H25Cl2F3NO4PS
Molecular Weight534.36 g/mol
Exact Mass533.06
IUPAC Name[3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride
SMILESCl.NC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)CCP(=O)(O)O
InChIInChI=1S/C20H24ClF3NO4PS.ClH/c21-18-12-17(31-16-5-1-4-15(11-16)20(22,23)24)7-6-14(18)3-2-8-19(25,13-26)9-10-30(27,28)29;/h1,4-7,11-12,26H,2-3,8-10,13,25H2,(H2,27,28,29);1H
InChIKeyZSQGQPLZQNYLIV-UHFFFAOYSA-N
XLogP5.51
TPSA103.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.36
LogP ≤ 55.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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-[2-chloro-4-(3-trifluoromethylphenylthio)phenyl]pentane-1-ol hydrochloride
CID 23078179
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
(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-methylbutyl]phosphonic acid
CID 24890323
(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
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]-2-methylpentan-1-ol
CID 25029592
(2R)-2-amino-5-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-2-methylpentan-1-ol
CID 25029835

Frequently Asked Questions

What is the IUPAC name of [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride?
The IUPAC name of [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride (CID 67077398) is [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride.
What is the SMILES notation for [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride?
The canonical SMILES for [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride is Cl.NC(CO)(CCCc1ccc(Sc2cccc(C(F)(F)F)c2)cc1Cl)CCP(=O)(O)O.
What is the InChIKey of [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride?
The InChIKey is ZSQGQPLZQNYLIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3NO4PS.ClH/c21-18-12-17(31-16-5-1-4-15(11-16)20(22,23)24)7-6-14(18)3-2-8-19(25,13-26)9-10-30(27,28)29;/h1,4-7,11-12,26H,2-3,8-10,13,25H2,(H2,27,28,29);1H.
What are the key properties of [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride?
[3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride has a molecular weight of 534.36 g/mol, XLogP of 5.51, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-6-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hexyl]phosphonic acid;hydrochloride is sourced from PubChem (CID 67077398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).