ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C21H29ClF2O3S — CID 118875655

IUPACethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1C1=CCC(CF)(CF)CC1
InChIInChI=1S/C21H29ClF2O3S/c1-6-26-19(25)17(27-20(3,4)5)15-13(2)28-18(22)16(15)14-7-9-21(11-23,12-24)10-8-14/h7,17H,6,8-12H2,1-5H3
InChIKeyILLZHGXPXULAOO-UHFFFAOYSA-N
MW434.98 g/mol
LogP6.62
Rot. Bonds7

About ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118875655) has the molecular formula C21H29ClF2O3S and a molecular weight of 434.98 g/mol. Its IUPAC name is ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118875655
Molecular FormulaC21H29ClF2O3S
Molecular Weight434.98 g/mol
Exact Mass434.15
IUPAC Nameethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1C1=CCC(CF)(CF)CC1
InChIInChI=1S/C21H29ClF2O3S/c1-6-26-19(25)17(27-20(3,4)5)15-13(2)28-18(22)16(15)14-7-9-21(11-23,12-24)10-8-14/h7,17H,6,8-12H2,1-5H3
InChIKeyILLZHGXPXULAOO-UHFFFAOYSA-N
XLogP6.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.98
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,5-Dimethyl-4-[4-(trifluoromethyl)cyclohexen-1-yl]thiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 66562697
2-[4-(4-Tert-butylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
CID 70818154
2-[4-(2-Chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
CID 70818331
2-[4-(Cyclopenten-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
CID 70818355
2-[4-(4,4-Dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
CID 70818388
2-[4-(3,5-Dimethylcyclohexen-1-yl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
CID 70818681
Ethyl 2-(tert-butoxy)-2-{2,5-dimethyl-4-[4-(trifluoromethyl)cyclohex-1-en-1-yl]thiophen-3-yl}acetate
CID 70818742
2-[4-(4-Chlorophenyl)-2,5-dimethylthiophen-3-yl]-2-(1-fluorobutoxy)acetic acid
CID 70818888
Ethyl 2-[5-chloro-4-(4,4-difluoro-2-methylcyclohexen-1-yl)-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118875656
Ethyl 2-[5-chloro-4-[4-(difluoromethyl)cyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118875657
Ethyl 2-[5-chloro-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 118875673
2-[5-Cyclohepta-1,3,4,6-tetraen-1-yl-4-[4-(fluoromethyl)-4-methylcyclohexen-1-yl]-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123164418

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118875655) is ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is CCOC(=O)C(OC(C)(C)C)c1c(C)sc(Cl)c1C1=CCC(CF)(CF)CC1.
What is the InChIKey of ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is ILLZHGXPXULAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClF2O3S/c1-6-26-19(25)17(27-20(3,4)5)15-13(2)28-18(22)16(15)14-7-9-21(11-23,12-24)10-8-14/h7,17H,6,8-12H2,1-5H3.
What are the key properties of ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 434.98 g/mol, XLogP of 6.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[4,4-bis(fluoromethyl)cyclohexen-1-yl]-5-chloro-2-methylthiophen-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118875655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).