3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one

C14H14BrFO — CID 107382998

IUPAC3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2cc(F)cc(Br)c2)CCCC1
InChIInChI=1S/C14H14BrFO/c15-12-6-11(7-13(16)9-12)5-10-3-1-2-4-14(17)8-10/h6-9H,1-5H2
InChIKeyBLBYGBZQQGMSSP-UHFFFAOYSA-N
MW297.17 g/mol
LogP4.20
Rot. Bonds2

About 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one

3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one (PubChem CID 107382998) has the molecular formula C14H14BrFO and a molecular weight of 297.17 g/mol. Its IUPAC name is 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one
PubChem CID107382998
Molecular FormulaC14H14BrFO
Molecular Weight297.17 g/mol
Exact Mass296.02
IUPAC Name3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2cc(F)cc(Br)c2)CCCC1
InChIInChI=1S/C14H14BrFO/c15-12-6-11(7-13(16)9-12)5-10-3-1-2-4-14(17)8-10/h6-9H,1-5H2
InChIKeyBLBYGBZQQGMSSP-UHFFFAOYSA-N
XLogP4.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.17
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(3-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382671
3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-ol
CID 107383511
3-[(4-chloro-3-fluorophenyl)methyl]cyclohept-2-en-1-one
CID 107888137
3-[(2,4-difluorophenyl)methyl]cyclohept-2-en-1-one
CID 107382899
3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one
CID 65174218
3-[(3-bromo-5-fluorophenyl)methyl]cyclopent-2-en-1-ol
CID 79712111
2-[(3-bromo-5-fluorophenyl)methyl]cyclopentan-1-one
CID 79702835
1-bromo-3-fluoro-5-(fluoromethyl)benzene
CID 118045958
1-[(3-bromo-5-fluorophenyl)methyl]cycloheptan-1-amine
CID 79701350
1-[(3-bromo-5-fluorophenyl)methyl]cyclohexan-1-amine
CID 79701490
2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83207714
1-[(3-bromo-5-fluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 79705820

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one?
The IUPAC name of 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one (CID 107382998) is 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one.
What is the SMILES notation for 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one?
The canonical SMILES for 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one is O=C1C=C(Cc2cc(F)cc(Br)c2)CCCC1.
What is the InChIKey of 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one?
The InChIKey is BLBYGBZQQGMSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFO/c15-12-6-11(7-13(16)9-12)5-10-3-1-2-4-14(17)8-10/h6-9H,1-5H2.
What are the key properties of 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one?
3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one has a molecular weight of 297.17 g/mol, XLogP of 4.20, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-5-fluorophenyl)methyl]cyclohept-2-en-1-one is sourced from PubChem (CID 107382998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).