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

C16H27F3O — CID 19026517

IUPAC1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3O/c1-20-15-8-6-14(7-9-15)13-4-2-12(3-5-13)10-11-16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyNNXCEXQLEXAZOI-UHFFFAOYSA-N
MW292.38 g/mol
LogP5.34
Rot. Bonds4

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

1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (PubChem CID 19026517) has the molecular formula C16H27F3O and a molecular weight of 292.38 g/mol. Its IUPAC name is 1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
PubChem CID19026517
Molecular FormulaC16H27F3O
Molecular Weight292.38 g/mol
Exact Mass292.20
IUPAC Name1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C16H27F3O/c1-20-15-8-6-14(7-9-15)13-4-2-12(3-5-13)10-11-16(17,18)19/h12-15H,2-11H2,1H3
InChIKeyNNXCEXQLEXAZOI-UHFFFAOYSA-N
XLogP5.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (CID 19026517) is 1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is COC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The InChIKey is NNXCEXQLEXAZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O/c1-20-15-8-6-14(7-9-15)13-4-2-12(3-5-13)10-11-16(17,18)19/h12-15H,2-11H2,1H3.
What are the key properties of 1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane has a molecular weight of 292.38 g/mol, XLogP of 5.34, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19026517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).