2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone

C16H20ClFO2 — CID 107884128

IUPAC2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)Cc2ccc(Cl)c(F)c2)CCCCCC1
InChIInChI=1S/C16H20ClFO2/c1-20-16(8-4-2-3-5-9-16)15(19)11-12-6-7-13(17)14(18)10-12/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyLLRRVIQRDMTFKZ-UHFFFAOYSA-N
MW298.78 g/mol
LogP4.33
Rot. Bonds4

About 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone

2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone (PubChem CID 107884128) has the molecular formula C16H20ClFO2 and a molecular weight of 298.78 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
PubChem CID107884128
Molecular FormulaC16H20ClFO2
Molecular Weight298.78 g/mol
Exact Mass298.11
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
SMILESCOC1(C(=O)Cc2ccc(Cl)c(F)c2)CCCCCC1
InChIInChI=1S/C16H20ClFO2/c1-20-16(8-4-2-3-5-9-16)15(19)11-12-6-7-13(17)14(18)10-12/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyLLRRVIQRDMTFKZ-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.78
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chloro-3-fluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 114012649
2-(4-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone
CID 116750408
2-(3-fluoro-4-methoxyphenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706781
2-(3-chloro-4-fluorophenyl)-1-(1-methoxy-4,4-dimethylcyclohexyl)ethanone
CID 103039525
2-(2,3-dihydro-1H-inden-5-yl)-1-(1-methoxycycloheptyl)ethanone
CID 116750562
2-(4-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 116706780
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptan-1-ol
CID 107883416
1-[(4-chloro-3-fluorophenyl)methyl]cyclohexan-1-ol
CID 107883405
1-(1-ethoxycyclohexyl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 116748238
1-[(4-chloro-3-fluorophenyl)methyl]cycloheptane-1-carboxylic acid
CID 107889012
2-(2,3-dichlorophenyl)-1-(1-methoxycyclohexyl)ethanone
CID 107308035
2-(3-chlorothiophen-2-yl)-1-(1-methoxycycloheptyl)ethanone
CID 112749502

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone (CID 107884128) is 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone is COC1(C(=O)Cc2ccc(Cl)c(F)c2)CCCCCC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone?
The InChIKey is LLRRVIQRDMTFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFO2/c1-20-16(8-4-2-3-5-9-16)15(19)11-12-6-7-13(17)14(18)10-12/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone?
2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone has a molecular weight of 298.78 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-(1-methoxycycloheptyl)ethanone is sourced from PubChem (CID 107884128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).