2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone

C15H17BrF2O2 — CID 106266312

IUPAC2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)C1(O)CCCCCC1
InChIInChI=1S/C15H17BrF2O2/c16-11-5-6-12(17)10(14(11)18)9-13(19)15(20)7-3-1-2-4-8-15/h5-6,20H,1-4,7-9H2
InChIKeyZGCQFKWDDJTGRA-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.92
Rot. Bonds3

About 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone

2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone (PubChem CID 106266312) has the molecular formula C15H17BrF2O2 and a molecular weight of 347.20 g/mol. Its IUPAC name is 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
PubChem CID106266312
Molecular FormulaC15H17BrF2O2
Molecular Weight347.20 g/mol
Exact Mass346.04
IUPAC Name2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
SMILESO=C(Cc1c(F)ccc(Br)c1F)C1(O)CCCCCC1
InChIInChI=1S/C15H17BrF2O2/c16-11-5-6-12(17)10(14(11)18)9-13(19)15(20)7-3-1-2-4-8-15/h5-6,20H,1-4,7-9H2
InChIKeyZGCQFKWDDJTGRA-UHFFFAOYSA-N
XLogP3.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272523
2-(3-bromo-2,6-difluorophenyl)-1-[1-(dimethylamino)cyclopentyl]ethanone
CID 106266149
1-[1-(aminomethyl)cyclohexyl]-3-(3-bromo-2,6-difluorophenyl)propan-2-one
CID 106272814
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylpiperidin-3-yl)ethanone
CID 114166834
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608
2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 106266060
2-(3-bromo-2,6-difluorophenyl)acetamide
CID 131036088
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
2-(2-bromo-3-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447641
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone?
The IUPAC name of 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone (CID 106266312) is 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone.
What is the SMILES notation for 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone?
The canonical SMILES for 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone is O=C(Cc1c(F)ccc(Br)c1F)C1(O)CCCCCC1.
What is the InChIKey of 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone?
The InChIKey is ZGCQFKWDDJTGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2O2/c16-11-5-6-12(17)10(14(11)18)9-13(19)15(20)7-3-1-2-4-8-15/h5-6,20H,1-4,7-9H2.
What are the key properties of 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone?
2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone has a molecular weight of 347.20 g/mol, XLogP of 3.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone is sourced from PubChem (CID 106266312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).