1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane

C16H29F3O2 — CID 58840383

IUPAC1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane
SMILESCCOCOC(C)(C1CCC(C(C)CC)CC1)C(F)(F)F
InChIInChI=1S/C16H29F3O2/c1-5-12(3)13-7-9-14(10-8-13)15(4,16(17,18)19)21-11-20-6-2/h12-14H,5-11H2,1-4H3
InChIKeyBLTAHJFGQNCICT-UHFFFAOYSA-N
MW310.40 g/mol
LogP5.17
Rot. Bonds7

About 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane

1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane (PubChem CID 58840383) has the molecular formula C16H29F3O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane.

Molecular Properties

Compound Name1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane
PubChem CID58840383
Molecular FormulaC16H29F3O2
Molecular Weight310.40 g/mol
Exact Mass310.21
IUPAC Name1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane
SMILESCCOCOC(C)(C1CCC(C(C)CC)CC1)C(F)(F)F
InChIInChI=1S/C16H29F3O2/c1-5-12(3)13-7-9-14(10-8-13)15(4,16(17,18)19)21-11-20-6-2/h12-14H,5-11H2,1-4H3
InChIKeyBLTAHJFGQNCICT-UHFFFAOYSA-N
XLogP5.17
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.40
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Propylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026617
2-(4-Ethylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026624
2-(4-Butylcyclohexyl)-5-(4,4,4-trifluorobutyl)-1,3-dioxane
CID 19026724
1-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-[1,1,1,3,3,3-hexafluoro-2-(2-propoxyethoxy)propan-2-yl]cyclohexane
CID 20743889
1-[2-(Cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]-4-(1,1,1,3,3,3-hexafluoro-2-propan-2-yloxypropan-2-yl)cyclohexane
CID 20743891
1-Butan-2-yl-4-[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 20743893
1,4-Bis[2-(cyclohexylmethoxymethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]cyclohexane
CID 20743904
[1,1,1-Trifluoro-4-methyl-2-(trifluoromethyl)hexan-2-yl]oxymethoxymethylcyclohexane
CID 20743930
Bis(carbonic acid tert-butyl)cyclohexane-1,4-diylbis[bis(trifluoromethyl)methylene] ester
CID 20743963
3-(1,1-Difluoroethyl)-2,2,4-trifluoro-1-(methoxymethoxy)-5-methyl-1-(trifluoromethyl)cyclohexane
CID 20770040
1-Butan-2-yl-3,5-bis[1,1,1,3,3,3-hexafluoro-2-(methoxymethoxy)propan-2-yl]cyclohexane
CID 21053305
1-(1,1-Difluoroethyl)-1,2,2-trifluoro-3-(methoxymethoxy)-5-methyl-3-(trifluoromethyl)cyclohexane
CID 23597948

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane?
The IUPAC name of 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane (CID 58840383) is 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane.
What is the SMILES notation for 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane?
The canonical SMILES for 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane is CCOCOC(C)(C1CCC(C(C)CC)CC1)C(F)(F)F.
What is the InChIKey of 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane?
The InChIKey is BLTAHJFGQNCICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3O2/c1-5-12(3)13-7-9-14(10-8-13)15(4,16(17,18)19)21-11-20-6-2/h12-14H,5-11H2,1-4H3.
What are the key properties of 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane?
1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane has a molecular weight of 310.40 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-4-[2-(ethoxymethoxy)-1,1,1-trifluoropropan-2-yl]cyclohexane is sourced from PubChem (CID 58840383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).