3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one

C25H25BrFNO — CID 17384476

IUPAC3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one
SMILESCCCCc1ccc(NC(CC(=O)c2ccc(F)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrFNO/c1-2-3-4-18-5-15-23(16-6-18)28-24(19-7-11-21(26)12-8-19)17-25(29)20-9-13-22(27)14-10-20/h5-16,24,28H,2-4,17H2,1H3
InChIKeyMMVDPHAVEJEIJK-UHFFFAOYSA-N
MW454.38 g/mol
LogP7.36
Rot. Bonds9

About 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one

3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one (PubChem CID 17384476) has the molecular formula C25H25BrFNO and a molecular weight of 454.38 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one
PubChem CID17384476
Molecular FormulaC25H25BrFNO
Molecular Weight454.38 g/mol
Exact Mass453.11
IUPAC Name3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one
SMILESCCCCc1ccc(NC(CC(=O)c2ccc(F)cc2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H25BrFNO/c1-2-3-4-18-5-15-23(16-6-18)28-24(19-7-11-21(26)12-8-19)17-25(29)20-9-13-22(27)14-10-20/h5-16,24,28H,2-4,17H2,1H3
InChIKeyMMVDPHAVEJEIJK-UHFFFAOYSA-N
XLogP7.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.38
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
CID 2222867
3-(4-butylanilino)-3-(4-chlorophenyl)-1-(4-methylphenyl)propan-1-one
CID 17384326
methyl 4-[(1R)-1-(4-butylanilino)-3-(4-methylphenyl)-3-oxopropyl]benzoate
CID 7033990
1-(4-tert-butylphenyl)-3-(4-ethylanilino)-3-(4-fluorophenyl)propan-1-one
CID 5303831
3-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)-3-(4-fluoroanilino)propan-1-one
CID 132592241
3-(4-bromoanilino)-3-(3,4-dimethoxyphenyl)-1-(4-fluorophenyl)propan-1-one
CID 132593632
3-(4-bromoanilino)-1-(4-ethylphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 584014
(3R)-3-(4-butoxyphenyl)-1-(4-tert-butylphenyl)-3-(4-fluoroanilino)propan-1-one
CID 40823115
(3S)-3-(4-bromoanilino)-3-(4-bromophenyl)-1-(4-methoxyphenyl)propan-1-one
CID 100817110
(3S)-1-(4-bromophenyl)-3-(4-methoxyanilino)-3-(4-methoxyphenyl)propan-1-one
CID 94844105
3-(4-chloroanilino)-1-(4-fluorophenyl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 132593664
(3R)-3-(4-fluorophenyl)-3-(4-methylanilino)-1-phenylpropan-1-one
CID 766742

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one (CID 17384476) is 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one is CCCCc1ccc(NC(CC(=O)c2ccc(F)cc2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one?
The InChIKey is MMVDPHAVEJEIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrFNO/c1-2-3-4-18-5-15-23(16-6-18)28-24(19-7-11-21(26)12-8-19)17-25(29)20-9-13-22(27)14-10-20/h5-16,24,28H,2-4,17H2,1H3.
What are the key properties of 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one?
3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one has a molecular weight of 454.38 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-(4-butylanilino)-1-(4-fluorophenyl)propan-1-one is sourced from PubChem (CID 17384476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).