2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone

C17H22ClFO2 — CID 102857332

IUPAC2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2cccc(Cl)c2F)CCC(C)CC1
InChIInChI=1S/C17H22ClFO2/c1-3-21-17(9-7-12(2)8-10-17)15(20)11-13-5-4-6-14(18)16(13)19/h4-6,12H,3,7-11H2,1-2H3
InChIKeyBVEKTWJIENATST-UHFFFAOYSA-N
MW312.81 g/mol
LogP4.58
Rot. Bonds5

About 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone

2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone (PubChem CID 102857332) has the molecular formula C17H22ClFO2 and a molecular weight of 312.81 g/mol. Its IUPAC name is 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
PubChem CID102857332
Molecular FormulaC17H22ClFO2
Molecular Weight312.81 g/mol
Exact Mass312.13
IUPAC Name2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
SMILESCCOC1(C(=O)Cc2cccc(Cl)c2F)CCC(C)CC1
InChIInChI=1S/C17H22ClFO2/c1-3-21-17(9-7-12(2)8-10-17)15(20)11-13-5-4-6-14(18)16(13)19/h4-6,12H,3,7-11H2,1-2H3
InChIKeyBVEKTWJIENATST-UHFFFAOYSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.81
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chloro-2-fluorophenyl)-1-(1-methoxycyclobutyl)ethanone
CID 102857313
2-(2,4-dichlorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
CID 116749468
1-(1-ethoxy-4-methylcyclohexyl)-2-(3-fluorophenyl)ethanone
CID 116749463
2-(2-chlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749891
2-(2,6-dichlorophenyl)-1-(1-ethoxy-3-methylcyclohexyl)ethanone
CID 116749946
1-(1-ethoxy-4-methylcyclohexyl)-2-thiophen-2-ylethanone
CID 116749303
2-(3-chloro-2-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447949
2-(3-chloro-2-fluorophenyl)-1-[1-(dimethylamino)-4-methylcyclohexyl]ethanol
CID 102857419
2-(2-chloro-4-fluorophenyl)-1-(1-ethoxycyclohexyl)ethanone
CID 116748475
2-(5-bromothiophen-2-yl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone
CID 116749384
2-(3-chloro-2-fluorophenyl)-1-(3-methylcyclohexyl)ethanone
CID 82802600
1-[1-(aminomethyl)cyclopentyl]-2-(3-chloro-2-fluorophenyl)ethanone
CID 102865265

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone?
The IUPAC name of 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone (CID 102857332) is 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone.
What is the SMILES notation for 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone?
The canonical SMILES for 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone is CCOC1(C(=O)Cc2cccc(Cl)c2F)CCC(C)CC1.
What is the InChIKey of 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone?
The InChIKey is BVEKTWJIENATST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClFO2/c1-3-21-17(9-7-12(2)8-10-17)15(20)11-13-5-4-6-14(18)16(13)19/h4-6,12H,3,7-11H2,1-2H3.
What are the key properties of 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone?
2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone has a molecular weight of 312.81 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-fluorophenyl)-1-(1-ethoxy-4-methylcyclohexyl)ethanone is sourced from PubChem (CID 102857332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).