benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate

C27H20F3NO3 — CID 15291670

IUPACbenzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate
SMILESNc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20F3NO3/c28-27(29,30)20-15-16-24(22(31)17-20)33-23-14-8-7-13-21(23)26(32)34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25H,31H2
InChIKeyBDMQPSXMGWMSST-UHFFFAOYSA-N
MW463.46 g/mol
LogP7.03
Rot. Bonds6

About benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate

benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate (PubChem CID 15291670) has the molecular formula C27H20F3NO3 and a molecular weight of 463.46 g/mol. Its IUPAC name is benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate.

Molecular Properties

Compound Namebenzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate
PubChem CID15291670
Molecular FormulaC27H20F3NO3
Molecular Weight463.46 g/mol
Exact Mass463.14
IUPAC Namebenzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate
SMILESNc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20F3NO3/c28-27(29,30)20-15-16-24(22(31)17-20)33-23-14-8-7-13-21(23)26(32)34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25H,31H2
InChIKeyBDMQPSXMGWMSST-UHFFFAOYSA-N
XLogP7.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.46
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate?
The IUPAC name of benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate (CID 15291670) is benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate.
What is the SMILES notation for benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate?
The canonical SMILES for benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate is Nc1cc(C(F)(F)F)ccc1Oc1ccccc1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate?
The InChIKey is BDMQPSXMGWMSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3NO3/c28-27(29,30)20-15-16-24(22(31)17-20)33-23-14-8-7-13-21(23)26(32)34-25(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17,25H,31H2.
What are the key properties of benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate?
benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate has a molecular weight of 463.46 g/mol, XLogP of 7.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]benzoate is sourced from PubChem (CID 15291670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).