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

C17H22ClFO — CID 107883999

IUPAC2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone
SMILESCCCC1CCC(C(=O)Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H22ClFO/c1-2-3-12-4-7-14(8-5-12)17(20)11-13-6-9-15(18)16(19)10-13/h6,9-10,12,14H,2-5,7-8,11H2,1H3
InChIKeyPTJDBXBNBNRAMY-UHFFFAOYSA-N
MW296.81 g/mol
LogP5.20
Rot. Bonds5

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

2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone (PubChem CID 107883999) has the molecular formula C17H22ClFO and a molecular weight of 296.81 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone
PubChem CID107883999
Molecular FormulaC17H22ClFO
Molecular Weight296.81 g/mol
Exact Mass296.13
IUPAC Name2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone
SMILESCCCC1CCC(C(=O)Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C17H22ClFO/c1-2-3-12-4-7-14(8-5-12)17(20)11-13-6-9-15(18)16(19)10-13/h6,9-10,12,14H,2-5,7-8,11H2,1H3
InChIKeyPTJDBXBNBNRAMY-UHFFFAOYSA-N
XLogP5.20
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.81
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-chloro-3-fluorophenyl)-1-cyclopropylethanone
CID 107883911
2-(4-chloro-3-fluorophenyl)-1-[4-(trifluoromethyl)cyclohexyl]ethanone
CID 107890896
2-(3,4-dichlorophenyl)-1-(4-ethylcyclohexyl)ethanone
CID 64773768
2-(3-methylphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65424823
N-[(4-chloro-3-fluorophenyl)methyl]-4-propylcyclohexan-1-amine
CID 63454462
2-(3-bromo-4-methoxyphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65423096
2-(4-chloro-3-fluorophenyl)-1-(1,1-dioxothiolan-3-yl)ethanone
CID 107884081
1-(4-aminocyclohexyl)-2-(3,4-difluorophenyl)ethanone
CID 116557426
2-(3-chloro-4-fluorophenyl)-1-cyclohexylethanone
CID 103039315
3-(4-chloro-3-fluorophenyl)-2-cyclopropyl-2-methylpropanoic acid
CID 107883030
3-(4-chloro-3-fluorophenyl)-1-cyclopentylpropan-1-one
CID 107882824
2-(3,4-difluorophenyl)-1-(4-propan-2-ylcyclohexyl)ethanone
CID 82920497

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone (CID 107883999) is 2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone is CCCC1CCC(C(=O)Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone?
The InChIKey is PTJDBXBNBNRAMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFO/c1-2-3-12-4-7-14(8-5-12)17(20)11-13-6-9-15(18)16(19)10-13/h6,9-10,12,14H,2-5,7-8,11H2,1H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone?
2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone has a molecular weight of 296.81 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-1-(4-propylcyclohexyl)ethanone is sourced from PubChem (CID 107883999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).