2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol

C23H29F3NO4P — CID 66593763

IUPAC2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCc1cccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)c1C
InChIInChI=1S/C23H29F3NO4P/c1-16-5-3-6-19(17(16)2)7-4-12-30-21-9-8-18(13-20(21)23(24,25)26)10-11-22(27,14-28)15-31-32-29/h3,5-6,8-9,13,28H,4,7,10-12,14-15,27H2,1-2H3
InChIKeyHJQBORDCMRCIKP-UHFFFAOYSA-N
MW471.46 g/mol
LogP5.18
Rot. Bonds12

About 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol

2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol (PubChem CID 66593763) has the molecular formula C23H29F3NO4P and a molecular weight of 471.46 g/mol. Its IUPAC name is 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol.

Molecular Properties

Compound Name2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
PubChem CID66593763
Molecular FormulaC23H29F3NO4P
Molecular Weight471.46 g/mol
Exact Mass471.18
IUPAC Name2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol
SMILESCc1cccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)c1C
InChIInChI=1S/C23H29F3NO4P/c1-16-5-3-6-19(17(16)2)7-4-12-30-21-9-8-18(13-20(21)23(24,25)26)10-11-22(27,14-28)15-31-32-29/h3,5-6,8-9,13,28H,4,7,10-12,14-15,27H2,1-2H3
InChIKeyHJQBORDCMRCIKP-UHFFFAOYSA-N
XLogP5.18
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.46
LogP ≤ 55.18
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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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The IUPAC name of 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol (CID 66593763) is 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol.
What is the SMILES notation for 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The canonical SMILES for 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol is Cc1cccc(CCCOc2ccc(CCC(N)(CO)COP=O)cc2C(F)(F)F)c1C.
What is the InChIKey of 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
The InChIKey is HJQBORDCMRCIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3NO4P/c1-16-5-3-6-19(17(16)2)7-4-12-30-21-9-8-18(13-20(21)23(24,25)26)10-11-22(27,14-28)15-31-32-29/h3,5-6,8-9,13,28H,4,7,10-12,14-15,27H2,1-2H3.
What are the key properties of 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol?
2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol has a molecular weight of 471.46 g/mol, XLogP of 5.18, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[4-[3-(2,3-dimethylphenyl)propoxy]-3-(trifluoromethyl)phenyl]-2-(phosphorosooxymethyl)butan-1-ol is sourced from PubChem (CID 66593763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).