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

C21H17BrFNO — CID 2975163

IUPAC3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
SMILESO=C(CC(Nc1cccc(Br)c1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H17BrFNO/c22-17-7-4-8-19(13-17)24-20(15-5-2-1-3-6-15)14-21(25)16-9-11-18(23)12-10-16/h1-13,20,24H,14H2
InChIKeyPISBZNCDFULQIO-UHFFFAOYSA-N
MW398.28 g/mol
LogP6.01
Rot. Bonds6

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

3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one (PubChem CID 2975163) has the molecular formula C21H17BrFNO and a molecular weight of 398.28 g/mol. Its IUPAC name is 3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one.

Molecular Properties

Compound Name3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
PubChem CID2975163
Molecular FormulaC21H17BrFNO
Molecular Weight398.28 g/mol
Exact Mass397.05
IUPAC Name3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one
SMILESO=C(CC(Nc1cccc(Br)c1)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C21H17BrFNO/c22-17-7-4-8-19(13-17)24-20(15-5-2-1-3-6-15)14-21(25)16-9-11-18(23)12-10-16/h1-13,20,24H,14H2
InChIKeyPISBZNCDFULQIO-UHFFFAOYSA-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

(3R)-3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 92512541
3-(3-bromoanilino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 17384404
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
CID 2222867
3-(4-bromoanilino)-1-(4-bromophenyl)-3-phenylpropan-1-one
CID 15731336
(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
(3R)-3-(3-methylanilino)-1,3-diphenylpropan-1-one
CID 122397451
3-(3-chloroanilino)-3-(4-chlorophenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593574
(3S)-1-(4-chlorophenyl)-3-(4-fluorophenyl)-3-(3-methylanilino)propan-1-one
CID 40978401
(3R)-3-(3-bromoanilino)-1-(4-tert-butylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 40823312
3-(3-bromophenyl)-3-(4-methylanilino)-1-(4-methylphenyl)propan-1-one
CID 17370256
3-(4-fluoroanilino)-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 132592034

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one?
The IUPAC name of 3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one (CID 2975163) is 3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one.
What is the SMILES notation for 3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one?
The canonical SMILES for 3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one is O=C(CC(Nc1cccc(Br)c1)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one?
The InChIKey is PISBZNCDFULQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrFNO/c22-17-7-4-8-19(13-17)24-20(15-5-2-1-3-6-15)14-21(25)16-9-11-18(23)12-10-16/h1-13,20,24H,14H2.
What are the key properties of 3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one?
3-(3-bromoanilino)-1-(4-fluorophenyl)-3-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 3-(3-bromoanilino)-1-(4-fluorophenyl)-3-phenylpropan-1-one is sourced from PubChem (CID 2975163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).