1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one

C14H17BrFNO — CID 116606101

IUPAC1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
SMILESO=C(CCC1CCNC1)Cc1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO/c15-12-3-2-11(14(16)8-12)7-13(18)4-1-10-5-6-17-9-10/h2-3,8,10,17H,1,4-7,9H2
InChIKeyDHYUYIXSBJVPAG-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.09
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one

1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one (PubChem CID 116606101) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
PubChem CID116606101
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
SMILESO=C(CCC1CCNC1)Cc1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO/c15-12-3-2-11(14(16)8-12)7-13(18)4-1-10-5-6-17-9-10/h2-3,8,10,17H,1,4-7,9H2
InChIKeyDHYUYIXSBJVPAG-UHFFFAOYSA-N
XLogP3.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116605919
1-(4-bromophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562297
1-(4-fluoro-2-methylphenyl)-4-piperidin-3-ylbutan-2-one
CID 114350384
1-(2-chloro-4-fluorophenyl)-4-piperidin-3-ylbutan-2-one
CID 116562301
1-(4-hydroxyphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606055
1-(3-bromo-2,6-difluorophenyl)-4-piperidin-3-ylbutan-2-one
CID 106272548
N-[(5-bromo-2-fluorophenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210777
1-(3,4-dimethylphenyl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606064
1-(2,3-dihydro-1H-inden-5-yl)-4-pyrrolidin-3-ylbutan-2-one
CID 116606081
1-(4-bromo-2-fluorophenyl)-4-(methylamino)butan-2-one
CID 116561217
1-pyrrolidin-3-ylhexan-3-one
CID 116605913
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one (CID 116606101) is 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one is O=C(CCC1CCNC1)Cc1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one?
The InChIKey is DHYUYIXSBJVPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c15-12-3-2-11(14(16)8-12)7-13(18)4-1-10-5-6-17-9-10/h2-3,8,10,17H,1,4-7,9H2.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one?
1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one has a molecular weight of 314.20 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-4-pyrrolidin-3-ylbutan-2-one is sourced from PubChem (CID 116606101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).