methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate

C22H17BrF3NO2 — CID 155193906

IUPACmethyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(Nc3ccc(Br)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17BrF3NO2/c1-29-21(28)17-8-4-15(5-9-17)14-2-6-16(7-3-14)20(22(24,25)26)27-19-12-10-18(23)11-13-19/h2-13,20,27H,1H3
InChIKeyPIJQJBCUXCSWPH-UHFFFAOYSA-N
MW464.28 g/mol
LogP6.62
Rot. Bonds5

About methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate

methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate (PubChem CID 155193906) has the molecular formula C22H17BrF3NO2 and a molecular weight of 464.28 g/mol. Its IUPAC name is methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate
PubChem CID155193906
Molecular FormulaC22H17BrF3NO2
Molecular Weight464.28 g/mol
Exact Mass463.04
IUPAC Namemethyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(Nc3ccc(Br)cc3)C(F)(F)F)cc2)cc1
InChIInChI=1S/C22H17BrF3NO2/c1-29-21(28)17-8-4-15(5-9-17)14-2-6-16(7-3-14)20(22(24,25)26)27-19-12-10-18(23)11-13-19/h2-13,20,27H,1H3
InChIKeyPIJQJBCUXCSWPH-UHFFFAOYSA-N
XLogP6.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.28
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate with MolForge

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Related Compounds

4-[(2,2,2-trifluoro-1-phenylethyl)amino]benzoic acid
CID 132516842
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 4-[1-(3-bromo-4-fluorophenyl)ethylamino]benzoate
CID 43774296
methyl 4-[4-[1-[[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]benzoate
CID 87345858
methyl 4-[2,2,2-trifluoro-1-(4-methoxyphenyl)ethyl]benzoate
CID 132514950
dimethyl 2-[(4-methoxycarbonylanilino)-(4-methylphenyl)methyl]propanedioate
CID 11760819
ethyl 4-[(1S)-1-(4-bromoanilino)ethyl]benzoate;hydrochloride
CID 172883005
methyl 4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoate
CID 81356687
methyl 4-[cyano-(4-methylanilino)methyl]benzoate
CID 60987647
methyl 4-[3,5-bis(4-methoxycarbonylphenyl)-2,4,6-tris(trifluoromethyl)phenyl]benzoate
CID 177490253
methyl 4-(1-phenylethylamino)benzoate
CID 43217232
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
CID 144872712

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate?
The IUPAC name of methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate (CID 155193906) is methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate.
What is the SMILES notation for methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate?
The canonical SMILES for methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate is COC(=O)c1ccc(-c2ccc(C(Nc3ccc(Br)cc3)C(F)(F)F)cc2)cc1.
What is the InChIKey of methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate?
The InChIKey is PIJQJBCUXCSWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3NO2/c1-29-21(28)17-8-4-15(5-9-17)14-2-6-16(7-3-14)20(22(24,25)26)27-19-12-10-18(23)11-13-19/h2-13,20,27H,1H3.
What are the key properties of methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate?
methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate has a molecular weight of 464.28 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-(4-bromoanilino)-2,2,2-trifluoroethyl]phenyl]benzoate is sourced from PubChem (CID 155193906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).