benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate

C32H30F3NO3 — CID 19387398

IUPACbenzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
SMILESCCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)c(C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H30F3NO3/c1-4-31(2,3)23-15-17-27(38-28-18-16-24(20-26(28)36)32(33,34)35)25(19-23)30(37)39-29(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-20,29H,4,36H2,1-3H3
InChIKeyLGIBHFCIKJUJAF-UHFFFAOYSA-N
MW533.59 g/mol
LogP8.71
Rot. Bonds8

About benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate

benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate (PubChem CID 19387398) has the molecular formula C32H30F3NO3 and a molecular weight of 533.59 g/mol. Its IUPAC name is benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate.

Molecular Properties

Compound Namebenzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
PubChem CID19387398
Molecular FormulaC32H30F3NO3
Molecular Weight533.59 g/mol
Exact Mass533.22
IUPAC Namebenzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
SMILESCCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)c(C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H30F3NO3/c1-4-31(2,3)23-15-17-27(38-28-18-16-24(20-26(28)36)32(33,34)35)25(19-23)30(37)39-29(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-20,29H,4,36H2,1-3H3
InChIKeyLGIBHFCIKJUJAF-UHFFFAOYSA-N
XLogP8.71
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.59
LogP ≤ 58.71
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]-5-(2-methylbutan-2-yl)benzoate?
The IUPAC name of benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate (CID 19387398) is benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate.
What is the SMILES notation for benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?
The canonical SMILES for benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate is CCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)c(C(=O)OC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?
The InChIKey is LGIBHFCIKJUJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO3/c1-4-31(2,3)23-15-17-27(38-28-18-16-24(20-26(28)36)32(33,34)35)25(19-23)30(37)39-29(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-20,29H,4,36H2,1-3H3.
What are the key properties of benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?
benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate has a molecular weight of 533.59 g/mol, XLogP of 8.71, 8 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]-5-(2-methylbutan-2-yl)benzoate is sourced from PubChem (CID 19387398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).