(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one

C22H16BrClF3NO2 — CID 100816799

IUPAC(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one
SMILESO=C(C[C@H](Nc1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16BrClF3NO2/c23-16-5-1-14(2-6-16)20(13-21(29)15-3-7-17(24)8-4-15)28-18-9-11-19(12-10-18)30-22(25,26)27/h1-12,20,28H,13H2/t20-/m0/s1
InChIKeyVZNJDYPTYUSJMH-FQEVSTJZSA-N
MW498.73 g/mol
LogP7.43
Rot. Bonds7

About (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one

(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one (PubChem CID 100816799) has the molecular formula C22H16BrClF3NO2 and a molecular weight of 498.73 g/mol. Its IUPAC name is (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one
PubChem CID100816799
Molecular FormulaC22H16BrClF3NO2
Molecular Weight498.73 g/mol
Exact Mass497.00
IUPAC Name(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one
SMILESO=C(C[C@H](Nc1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H16BrClF3NO2/c23-16-5-1-14(2-6-16)20(13-21(29)15-3-7-17(24)8-4-15)28-18-9-11-19(12-10-18)30-22(25,26)27/h1-12,20,28H,13H2/t20-/m0/s1
InChIKeyVZNJDYPTYUSJMH-FQEVSTJZSA-N
XLogP7.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.73
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one?
The IUPAC name of (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one (CID 100816799) is (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one.
What is the SMILES notation for (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one?
The canonical SMILES for (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one is O=C(C[C@H](Nc1ccc(OC(F)(F)F)cc1)c1ccc(Br)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one?
The InChIKey is VZNJDYPTYUSJMH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H16BrClF3NO2/c23-16-5-1-14(2-6-16)20(13-21(29)15-3-7-17(24)8-4-15)28-18-9-11-19(12-10-18)30-22(25,26)27/h1-12,20,28H,13H2/t20-/m0/s1.
What are the key properties of (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one?
(3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one has a molecular weight of 498.73 g/mol, XLogP of 7.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-bromophenyl)-1-(4-chlorophenyl)-3-[4-(trifluoromethoxy)anilino]propan-1-one is sourced from PubChem (CID 100816799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).