9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

C28H42F6O2 — CID 20771666

IUPAC9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC(OCCC1CCCCC1)OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H42F6O2/c1-15-16(2)22-13-21(15)24-19-11-20(23(12-19)25(22)24)14-26(27(29,30)31,28(32,33)34)36-17(3)35-10-9-18-7-5-4-6-8-18/h15-25H,4-14H2,1-3H3
InChIKeyKSXHPWHTHAGHQC-UHFFFAOYSA-N
MW524.63 g/mol
LogP8.40
Rot. Bonds8

About 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane

9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (PubChem CID 20771666) has the molecular formula C28H42F6O2 and a molecular weight of 524.63 g/mol. Its IUPAC name is 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.

Molecular Properties

Compound Name9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
PubChem CID20771666
Molecular FormulaC28H42F6O2
Molecular Weight524.63 g/mol
Exact Mass524.31
IUPAC Name9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane
SMILESCC(OCCC1CCCCC1)OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C28H42F6O2/c1-15-16(2)22-13-21(15)24-19-11-20(23(12-19)25(22)24)14-26(27(29,30)31,28(32,33)34)36-17(3)35-10-9-18-7-5-4-6-8-18/h15-25H,4-14H2,1-3H3
InChIKeyKSXHPWHTHAGHQC-UHFFFAOYSA-N
XLogP8.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,5-dimethyl-9-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 20743946
4,5-dimethyl-9-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane;ethane
CID 91071116
[2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]oxyphosphane
CID 22887496
2,3-dimethyl-5-(3,3,3-trifluoro-2-methyl-2-propan-2-yloxypropyl)bicyclo[2.2.1]heptane
CID 58205815
2-propan-2-yloxyethylcycloheptane
CID 123201160
10-[2-(1-ethoxyethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-oxatricyclo[6.2.1.02,7]undec-4-ene
CID 22281045
1,1,1,3,3,3-hexafluoro-2-(4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl)propan-2-ol;2-methylpropane
CID 91518589
tert-butyl [2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;tert-butyl [2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] carbonate;2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;2,3-dimethyl-5-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]bicyclo[2.2.1]heptane;5-[2-(ethoxymethoxy)-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-2,3-dimethylbicyclo[2.2.1]heptane
CID 161403149
2-[(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)methyl]-1,3-dioxane
CID 23560999
4-(2-fluoro-2-methylpropyl)tetracyclo[6.2.1.13,6.02,7]dodecane
CID 91325104
2-(9,10-dimethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl)acetic acid
CID 122451932
4-(1-methoxyethoxy)butylcyclohexane
CID 21363364

Frequently Asked Questions

What is the IUPAC name of 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The IUPAC name of 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane (CID 20771666) is 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane.
What is the SMILES notation for 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The canonical SMILES for 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is CC(OCCC1CCCCC1)OC(CC1CC2CC1C1C3CC(C(C)C3C)C21)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
The InChIKey is KSXHPWHTHAGHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F6O2/c1-15-16(2)22-13-21(15)24-19-11-20(23(12-19)25(22)24)14-26(27(29,30)31,28(32,33)34)36-17(3)35-10-9-18-7-5-4-6-8-18/h15-25H,4-14H2,1-3H3.
What are the key properties of 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane?
9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane has a molecular weight of 524.63 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[1-(2-cyclohexylethoxy)ethoxy]-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-4,5-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane is sourced from PubChem (CID 20771666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).