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

C18H31F3O — CID 19026514

IUPAC1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H31F3O/c1-2-13-22-17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-12-18(19,20)21/h14-17H,2-13H2,1H3
InChIKeyJXJHKOPHQLNXMX-UHFFFAOYSA-N
MW320.44 g/mol
LogP6.12
Rot. Bonds6

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

1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (PubChem CID 19026514) has the molecular formula C18H31F3O and a molecular weight of 320.44 g/mol. Its IUPAC name is 1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
PubChem CID19026514
Molecular FormulaC18H31F3O
Molecular Weight320.44 g/mol
Exact Mass320.23
IUPAC Name1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane
SMILESCCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1
InChIInChI=1S/C18H31F3O/c1-2-13-22-17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-12-18(19,20)21/h14-17H,2-13H2,1H3
InChIKeyJXJHKOPHQLNXMX-UHFFFAOYSA-N
XLogP6.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.44
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The IUPAC name of 1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane (CID 19026514) is 1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane.
What is the SMILES notation for 1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The canonical SMILES for 1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is CCCOC1CCC(C2CCC(CCC(F)(F)F)CC2)CC1.
What is the InChIKey of 1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
The InChIKey is JXJHKOPHQLNXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F3O/c1-2-13-22-17-9-7-16(8-10-17)15-5-3-14(4-6-15)11-12-18(19,20)21/h14-17H,2-13H2,1H3.
What are the key properties of 1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane?
1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane has a molecular weight of 320.44 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propoxy-4-[4-(3,3,3-trifluoropropyl)cyclohexyl]cyclohexane is sourced from PubChem (CID 19026514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).