3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one

C12H10BrFO — CID 65174218

IUPAC3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one
SMILESO=C1C=C(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C12H10BrFO/c13-11-7-9(2-4-12(11)14)5-8-1-3-10(15)6-8/h2,4,6-7H,1,3,5H2
InChIKeyGRXKMJJIDXXJKB-UHFFFAOYSA-N
MW269.11 g/mol
LogP3.42
Rot. Bonds2

About 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one

3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one (PubChem CID 65174218) has the molecular formula C12H10BrFO and a molecular weight of 269.11 g/mol. Its IUPAC name is 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one
PubChem CID65174218
Molecular FormulaC12H10BrFO
Molecular Weight269.11 g/mol
Exact Mass267.99
IUPAC Name3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one
SMILESO=C1C=C(Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C12H10BrFO/c13-11-7-9(2-4-12(11)14)5-8-1-3-10(15)6-8/h2,4,6-7H,1,3,5H2
InChIKeyGRXKMJJIDXXJKB-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.11
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[(3-bromo-4-fluorophenyl)methyl]cyclohex-3-en-1-one
CID 83262483
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CID 82923680
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
1-[(3-bromo-4-fluorophenyl)methyl]-3-methyl-1,4-diazepane-2,5-dione
CID 64882185
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CID 83196900
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608
3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one
CID 107382825
(3-bromo-4-fluorophenyl)methylboronic acid
CID 63701989
[1-[(3-bromo-4-fluorophenyl)methyl]-2,3-dihydroinden-1-yl]methanamine
CID 65407326
N-[(3-bromo-4-fluorophenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397492
1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
CID 7439362
2-bromo-4-(4-bromobutyl)-1-fluorobenzene
CID 64506679

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one?
The IUPAC name of 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one (CID 65174218) is 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one is O=C1C=C(Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one?
The InChIKey is GRXKMJJIDXXJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFO/c13-11-7-9(2-4-12(11)14)5-8-1-3-10(15)6-8/h2,4,6-7H,1,3,5H2.
What are the key properties of 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one?
3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one has a molecular weight of 269.11 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromo-4-fluorophenyl)methyl]cyclopent-2-en-1-one is sourced from PubChem (CID 65174218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).