[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate

C18H19F7O3 — CID 22080435

IUPAC[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate
SMILESCOCC1CCC(C(=O)Oc2ccc(C(F)(F)C(F)C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H19F7O3/c1-27-9-10-2-4-11(5-3-10)15(26)28-12-6-7-13(14(19)8-12)17(21,22)16(20)18(23,24)25/h6-8,10-11,16H,2-5,9H2,1H3
InChIKeyGZELSUSTNNVKLZ-UHFFFAOYSA-N
MW416.33 g/mol
LogP5.18
Rot. Bonds6

About [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate

[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate (PubChem CID 22080435) has the molecular formula C18H19F7O3 and a molecular weight of 416.33 g/mol. Its IUPAC name is [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate
PubChem CID22080435
Molecular FormulaC18H19F7O3
Molecular Weight416.33 g/mol
Exact Mass416.12
IUPAC Name[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate
SMILESCOCC1CCC(C(=O)Oc2ccc(C(F)(F)C(F)C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H19F7O3/c1-27-9-10-2-4-11(5-3-10)15(26)28-12-6-7-13(14(19)8-12)17(21,22)16(20)18(23,24)25/h6-8,10-11,16H,2-5,9H2,1H3
InChIKeyGZELSUSTNNVKLZ-UHFFFAOYSA-N
XLogP5.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.33
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 23534753
(4-cyano-3-fluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 50999313
pentakis((3-fluoro-4-sulfanylphenyl) 4-propylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376037
[4-[3,5-difluoro-4-(trifluoromethyl)phenyl]phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54263129
[3,5-difluoro-4-(trifluoromethyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 54148519
(4-fluorophenyl) 4-[2-(3-methylcyclobutyl)ethyl]cyclohexane-1-carboxylate
CID 70405606
[4-(cyclopropanecarbonyloxy)-2-fluorophenyl]boronic acid
CID 174763005
(4-fluorophenyl) 4-[2-(4-propylcyclohexyl)ethyl]cyclohexane-1-carboxylate
CID 170842223
(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868816
[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 56633222
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
(3-fluoro-4-propoxyphenyl) 4-ethylcyclohexane-1-carboxylate
CID 23391187

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate (CID 22080435) is [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate is COCC1CCC(C(=O)Oc2ccc(C(F)(F)C(F)C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate?
The InChIKey is GZELSUSTNNVKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F7O3/c1-27-9-10-2-4-11(5-3-10)15(26)28-12-6-7-13(14(19)8-12)17(21,22)16(20)18(23,24)25/h6-8,10-11,16H,2-5,9H2,1H3.
What are the key properties of [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate?
[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate has a molecular weight of 416.33 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(1,1,2,3,3,3-hexafluoropropyl)phenyl] 4-(methoxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 22080435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).