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

C51H50F6N2O6 — CID 19387396

IUPAC2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 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)O)c1.CCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)c(C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H30F3NO3.C19H20F3NO3/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;1-4-18(2,3)11-5-7-15(13(9-11)17(24)25)26-16-8-6-12(10-14(16)23)19(20,21)22/h5-20,29H,4,36H2,1-3H3;5-10H,4,23H2,1-3H3,(H,24,25)
InChIKeyQESDLJIHWIOMDW-UHFFFAOYSA-N
MW900.96 g/mol
LogP14.18
Rot. Bonds13

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

2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate (PubChem CID 19387396) has the molecular formula C51H50F6N2O6 and a molecular weight of 900.96 g/mol. Its IUPAC name is 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate.

Molecular Properties

Compound Name2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
PubChem CID19387396
Molecular FormulaC51H50F6N2O6
Molecular Weight900.96 g/mol
Exact Mass900.36
IUPAC Name2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 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)O)c1.CCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)c(C(=O)OC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C32H30F3NO3.C19H20F3NO3/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;1-4-18(2,3)11-5-7-15(13(9-11)17(24)25)26-16-8-6-12(10-14(16)23)19(20,21)22/h5-20,29H,4,36H2,1-3H3;5-10H,4,23H2,1-3H3,(H,24,25)
InChIKeyQESDLJIHWIOMDW-UHFFFAOYSA-N
XLogP14.18
TPSA134.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500900.96
LogP ≤ 514.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate with MolForge

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Related Compounds

benzhydryl 2-[2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate
CID 19430579
butan-2-yl 2-amino-5-(trifluoromethyl)benzoate
CID 66270108
benzhydryl 4-(trifluoromethyl)benzoate
CID 132819939
propyl 2-amino-5-(trifluoromethyl)benzoate
CID 66270281
2-(3,3-dimethylbutoxy)-5-(trifluoromethyl)benzoic acid
CID 66225523
5-(trifluoromethyl)-2-trimethylsilyloxybenzoic acid
CID 167714402
5-amino-2-[4-(trifluoromethyl)phenoxy]benzoic acid
CID 60987032
2-(3-chlorophenoxy)-5-(trifluoromethyl)benzoic acid
CID 63512626
5-amino-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 60986559
4-oxo-4-[2-propoxy-5-(trifluoromethyl)phenyl]butanoic acid
CID 82262879
[(R)-(4-chlorophenyl)-phenylmethyl] 2-[4-(trifluoromethyl)phenyl]benzoate
CID 2424390
1-[2-amino-5-(trifluoromethyl)phenyl]-2-phenylethanone
CID 112556286

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?
The IUPAC name of 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate (CID 19387396) is 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate.
What is the SMILES notation for 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?
The canonical SMILES for 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;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)O)c1.CCC(C)(C)c1ccc(Oc2ccc(C(F)(F)F)cc2N)c(C(=O)OC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?
The InChIKey is QESDLJIHWIOMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NO3.C19H20F3NO3/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;1-4-18(2,3)11-5-7-15(13(9-11)17(24)25)26-16-8-6-12(10-14(16)23)19(20,21)22/h5-20,29H,4,36H2,1-3H3;5-10H,4,23H2,1-3H3,(H,24,25).
What are the key properties of 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate?
2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate has a molecular weight of 900.96 g/mol, XLogP of 14.18, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoic acid;benzhydryl 2-[2-amino-4-(trifluoromethyl)phenoxy]-5-(2-methylbutan-2-yl)benzoate is sourced from PubChem (CID 19387396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).