(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one

C21H17BrFNO — CID 2222867

IUPAC(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
SMILESO=C(C[C@@H](Nc1ccc(Br)cc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H17BrFNO/c22-17-8-12-19(13-9-17)24-20(15-6-10-18(23)11-7-15)14-21(25)16-4-2-1-3-5-16/h1-13,20,24H,14H2/t20-/m1/s1
InChIKeyCBTWGMLRBWYTOI-HXUWFJFHSA-N
MW398.28 g/mol
LogP6.01
Rot. Bonds6

About (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one

(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one (PubChem CID 2222867) has the molecular formula C21H17BrFNO and a molecular weight of 398.28 g/mol. Its IUPAC name is (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one.

Molecular Properties

Compound Name(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
PubChem CID2222867
Molecular FormulaC21H17BrFNO
Molecular Weight398.28 g/mol
Exact Mass397.05
IUPAC Name(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
SMILESO=C(C[C@@H](Nc1ccc(Br)cc1)c1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C21H17BrFNO/c22-17-8-12-19(13-9-17)24-20(15-6-10-18(23)11-7-15)14-21(25)16-4-2-1-3-5-16/h1-13,20,24H,14H2/t20-/m1/s1
InChIKeyCBTWGMLRBWYTOI-HXUWFJFHSA-N
XLogP6.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.28
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
3-(4-bromophenyl)-3-(4-iodoanilino)-1-phenylpropan-1-one
CID 17384303
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034
4-[[(1S)-1-(4-bromophenyl)-3-oxo-3-phenylpropyl]amino]benzoate
CID 2196865
(3S)-3-(4-fluoroanilino)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 704697
1-(4-bromophenyl)-3-(4-iodoanilino)-3-phenylpropan-1-one
CID 132593966
(3R)-3-(4-fluoroanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 971422
(3R)-1-(4-fluorophenyl)-3-(4-methylanilino)-3-phenylpropan-1-one
CID 51695922
3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one
CID 17384476
3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
CID 2975163
(3S)-1,3-bis(4-chlorophenyl)-3-(4-fluoroanilino)propan-1-one
CID 7034447

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one?
The IUPAC name of (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one (CID 2222867) is (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one.
What is the SMILES notation for (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one?
The canonical SMILES for (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one is O=C(C[C@@H](Nc1ccc(Br)cc1)c1ccc(F)cc1)c1ccccc1.
What is the InChIKey of (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one?
The InChIKey is CBTWGMLRBWYTOI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H17BrFNO/c22-17-8-12-19(13-9-17)24-20(15-6-10-18(23)11-7-15)14-21(25)16-4-2-1-3-5-16/h1-13,20,24H,14H2/t20-/m1/s1.
What are the key properties of (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one?
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one has a molecular weight of 398.28 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one is sourced from PubChem (CID 2222867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).