1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one

C17H15BrF2O — CID 58302963

IUPAC1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one
SMILESCCC(=O)CC(c1ccc(Br)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15BrF2O/c1-2-14(21)10-15(11-3-6-13(18)7-4-11)12-5-8-16(19)17(20)9-12/h3-9,15H,2,10H2,1H3
InChIKeyPDBFSFYEBYLFJC-UHFFFAOYSA-N
MW353.21 g/mol
LogP5.23
Rot. Bonds5

About 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one

1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one (PubChem CID 58302963) has the molecular formula C17H15BrF2O and a molecular weight of 353.21 g/mol. Its IUPAC name is 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one
PubChem CID58302963
Molecular FormulaC17H15BrF2O
Molecular Weight353.21 g/mol
Exact Mass352.03
IUPAC Name1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one
SMILESCCC(=O)CC(c1ccc(Br)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15BrF2O/c1-2-14(21)10-15(11-3-6-13(18)7-4-11)12-5-8-16(19)17(20)9-12/h3-9,15H,2,10H2,1H3
InChIKeyPDBFSFYEBYLFJC-UHFFFAOYSA-N
XLogP5.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.21
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,1-bis(3,4-difluorophenyl)pentan-3-one
CID 142067469
3-(4-bromophenyl)-3-(3,4-difluorophenyl)-N-methylpropan-1-amine
CID 71182610
6-(3,4-difluorophenyl)octan-3-one
CID 83936173
3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanamide;3-(4-bromophenyl)-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 159892559
2-(3,4-difluorophenyl)pentan-3-one
CID 79307864
4-amino-3-(3,4-difluorophenyl)pentanoic acid
CID 66097703
1-(3,4-difluorophenyl)-1-phenylbutan-2-one
CID 167542388
4-[bromo-(4-bromophenyl)methyl]-1,2-difluorobenzene
CID 55199317
2-bromo-2-(3,4-difluorophenyl)acetic acid
CID 22626650
3-(3,4-difluorophenyl)-3-(methylamino)propanoic acid
CID 65236492
1,1-bis(4-methoxyphenyl)heptane-3,5-dione
CID 70980795
2,2-bis(3,4-difluorophenyl)acetic acid
CID 20677452

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one?
The IUPAC name of 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one (CID 58302963) is 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one.
What is the SMILES notation for 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one?
The canonical SMILES for 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one is CCC(=O)CC(c1ccc(Br)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one?
The InChIKey is PDBFSFYEBYLFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2O/c1-2-14(21)10-15(11-3-6-13(18)7-4-11)12-5-8-16(19)17(20)9-12/h3-9,15H,2,10H2,1H3.
What are the key properties of 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one?
1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one has a molecular weight of 353.21 g/mol, XLogP of 5.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-1-(3,4-difluorophenyl)pentan-3-one is sourced from PubChem (CID 58302963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).