2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone

C16H20BrFO2 — CID 116750542

IUPAC2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)Cc2cccc(F)c2Br)CCCCCC1
InChIInChI=1S/C16H20BrFO2/c1-20-16(9-4-2-3-5-10-16)14(19)11-12-7-6-8-13(18)15(12)17/h6-8H,2-5,9-11H2,1H3
InChIKeyFWKXLJMKNQIVMS-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.44
Rot. Bonds4

About 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone

2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone (PubChem CID 116750542) has the molecular formula C16H20BrFO2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
PubChem CID116750542
Molecular FormulaC16H20BrFO2
Molecular Weight343.24 g/mol
Exact Mass342.06
IUPAC Name2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)Cc2cccc(F)c2Br)CCCCCC1
InChIInChI=1S/C16H20BrFO2/c1-20-16(9-4-2-3-5-10-16)14(19)11-12-7-6-8-13(18)15(12)17/h6-8H,2-5,9-11H2,1H3
InChIKeyFWKXLJMKNQIVMS-UHFFFAOYSA-N
XLogP4.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-3-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447641
2-(2,3-dichlorophenyl)-1-(1-methoxycyclohexyl)ethanone
CID 107308035
2-(4-bromo-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116707049
2-(3-chloro-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 102857313
1-[1-(aminomethyl)cyclobutyl]-2-(2-bromo-3-fluorophenyl)ethanone
CID 116600438
2-(4-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750408
2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 107884128
2-(3-bromothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
CID 116750399
2-(4-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706780
2-(2-bromo-3-fluorophenyl)-1-(1-methoxycyclohexyl)-N-methylethanamine
CID 116762886
2-(2-bromophenyl)-1-(1-ethoxycycloheptyl)ethanone
CID 116750764
1-(1-methoxycyclopentyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 104610106

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone?
The IUPAC name of 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone (CID 116750542) is 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone.
What is the SMILES notation for 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone?
The canonical SMILES for 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone is COC1(C(=O)Cc2cccc(F)c2Br)CCCCCC1.
What is the InChIKey of 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone?
The InChIKey is FWKXLJMKNQIVMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO2/c1-20-16(9-4-2-3-5-10-16)14(19)11-12-7-6-8-13(18)15(12)17/h6-8H,2-5,9-11H2,1H3.
What are the key properties of 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone?
2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone has a molecular weight of 343.24 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone is sourced from PubChem (CID 116750542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).