4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine

C21H23Cl2F3NO5P — CID 66593848

IUPAC4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine
SMILESCC(N)(CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1)C1OP(=O)(O)O1
InChIInChI=1S/C21H23Cl2F3NO5P/c1-20(27,19-31-33(28,29)32-19)9-8-14-5-7-18(15(11-14)21(24,25)26)30-10-2-3-13-4-6-16(22)17(23)12-13/h4-7,11-12,19H,2-3,8-10,27H2,1H3,(H,28,29)
InChIKeyAICBAGYAJYUMLV-UHFFFAOYSA-N
MW528.29 g/mol
LogP6.15
Rot. Bonds9

About 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine

4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine (PubChem CID 66593848) has the molecular formula C21H23Cl2F3NO5P and a molecular weight of 528.29 g/mol. Its IUPAC name is 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine.

Molecular Properties

Compound Name4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine
PubChem CID66593848
Molecular FormulaC21H23Cl2F3NO5P
Molecular Weight528.29 g/mol
Exact Mass527.06
IUPAC Name4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine
SMILESCC(N)(CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1)C1OP(=O)(O)O1
InChIInChI=1S/C21H23Cl2F3NO5P/c1-20(27,19-31-33(28,29)32-19)9-8-14-5-7-18(15(11-14)21(24,25)26)30-10-2-3-13-4-6-16(22)17(23)12-13/h4-7,11-12,19H,2-3,8-10,27H2,1H3,(H,28,29)
InChIKeyAICBAGYAJYUMLV-UHFFFAOYSA-N
XLogP6.15
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.29
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol
CID 25124726
2-amino-2-[2-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761514
4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene
CID 66596590
tert-butyl N-[4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-1-(methoxymethoxy)-2-methylbutan-2-yl]carbamate
CID 59407830
2-amino-2-[2-[4-[3-(4-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407719
2-amino-2-methyl-4-[4-(4,4,4-trifluorobutoxy)-3-(trifluoromethyl)phenyl]butan-1-ol
CID 174597211
2-amino-2-methyl-4-[4-[3-(3-methylphenyl)propoxy]-3-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 66593892
2-amino-2-[2-[4-[3-(4-methylsulfonylphenyl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol
CID 59407573
2-amino-2-[2-[3-(trifluoromethyl)-4-[3-[3-(trifluoromethyl)phenyl]propoxy]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 86761511
2-amino-2-[2-[4-[3-(4-methylthiophen-2-yl)propoxy]-3-(trifluoromethyl)phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 66594024
2-amino-4-[4-heptoxy-3-(trifluoromethyl)phenyl]-2-methylbutan-1-ol;ethane
CID 143486219
(2R)-2-amino-2-methyl-4-[3-(trifluoromethyl)-4-[3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propoxy]phenyl]butan-1-ol
CID 162545096

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine?
The IUPAC name of 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine (CID 66593848) is 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine.
What is the SMILES notation for 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine?
The canonical SMILES for 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine is CC(N)(CCc1ccc(OCCCc2ccc(Cl)c(Cl)c2)c(C(F)(F)F)c1)C1OP(=O)(O)O1.
What is the InChIKey of 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine?
The InChIKey is AICBAGYAJYUMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F3NO5P/c1-20(27,19-31-33(28,29)32-19)9-8-14-5-7-18(15(11-14)21(24,25)26)30-10-2-3-13-4-6-16(22)17(23)12-13/h4-7,11-12,19H,2-3,8-10,27H2,1H3,(H,28,29).
What are the key properties of 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine?
4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine has a molecular weight of 528.29 g/mol, XLogP of 6.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(3,4-dichlorophenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(2-hydroxy-2-oxo-1,3,2λ5-dioxaphosphetan-4-yl)butan-2-amine is sourced from PubChem (CID 66593848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).