1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane

C17H29F3O — CID 19026535

IUPAC1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C17H29F3O/c1-2-21-16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-12-17(18,19)20/h13-16H,2-12H2,1H3
InChIKeyWJJJVPXDXVGHQI-UHFFFAOYSA-N
MW306.41 g/mol
LogP5.73
Rot. Bonds5

About 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane

1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (PubChem CID 19026535) has the molecular formula C17H29F3O and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
PubChem CID19026535
Molecular FormulaC17H29F3O
Molecular Weight306.41 g/mol
Exact Mass306.22
IUPAC Name1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C17H29F3O/c1-2-21-16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-12-17(18,19)20/h13-16H,2-12H2,1H3
InChIKeyWJJJVPXDXVGHQI-UHFFFAOYSA-N
XLogP5.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (CID 19026535) is 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is CCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The InChIKey is WJJJVPXDXVGHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29F3O/c1-2-21-16-9-7-15(8-10-16)14-5-3-13(4-6-14)11-12-17(18,19)20/h13-16H,2-12H2,1H3.
What are the key properties of 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane has a molecular weight of 306.41 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19026535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).