1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone

C14H15BrF2O — CID 114224654

IUPAC1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
SMILESCc1cc(Br)ccc1C(=O)CC1CCC(F)(F)C1
InChIInChI=1S/C14H15BrF2O/c1-9-6-11(15)2-3-12(9)13(18)7-10-4-5-14(16,17)8-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyRAQVESMUEVBJIZ-UHFFFAOYSA-N
MW317.17 g/mol
LogP4.77
Rot. Bonds3

About 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone

1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone (PubChem CID 114224654) has the molecular formula C14H15BrF2O and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
PubChem CID114224654
Molecular FormulaC14H15BrF2O
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Name1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
SMILESCc1cc(Br)ccc1C(=O)CC1CCC(F)(F)C1
InChIInChI=1S/C14H15BrF2O/c1-9-6-11(15)2-3-12(9)13(18)7-10-4-5-14(16,17)8-10/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyRAQVESMUEVBJIZ-UHFFFAOYSA-N
XLogP4.77
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224650
1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224634
1-(3-amino-4-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114225537
1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224567
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225680
4-bromo-N-[(3,3-difluorocyclopentyl)methyl]-2,6-dimethylaniline
CID 114223728
1-(1-benzofuran-3-yl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114224631
2-(3,3-difluorocyclopentyl)-1-thiophen-3-ylethanone
CID 130487424
1-(3,3-difluorocyclopentyl)-3-methylbutan-2-one
CID 126974544
1-[1-(4-bromo-2-methylbenzoyl)pyrrolidin-2-yl]propan-2-one
CID 79541105
1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225535
1-(4-bromo-3-methylphenyl)-2-cyclopropylethanone
CID 114974638

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone (CID 114224654) is 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone is Cc1cc(Br)ccc1C(=O)CC1CCC(F)(F)C1.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone?
The InChIKey is RAQVESMUEVBJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O/c1-9-6-11(15)2-3-12(9)13(18)7-10-4-5-14(16,17)8-10/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone?
1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone has a molecular weight of 317.17 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone is sourced from PubChem (CID 114224654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).