2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane

C19H30F4O — CID 67890028

IUPAC2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C3CC(F)C(C(F)F)C(F)C3)CC2)OC1
InChIInChI=1S/C19H30F4O/c1-11-2-7-17(24-10-11)13-5-3-12(4-6-13)14-8-15(20)18(19(22)23)16(21)9-14/h11-19H,2-10H2,1H3
InChIKeyPLGACNLOIFNYRJ-UHFFFAOYSA-N
MW350.44 g/mol
LogP5.58
Rot. Bonds3

About 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane

2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane (PubChem CID 67890028) has the molecular formula C19H30F4O and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane.

Molecular Properties

Compound Name2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane
PubChem CID67890028
Molecular FormulaC19H30F4O
Molecular Weight350.44 g/mol
Exact Mass350.22
IUPAC Name2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane
SMILESCC1CCC(C2CCC(C3CC(F)C(C(F)F)C(F)C3)CC2)OC1
InChIInChI=1S/C19H30F4O/c1-11-2-7-17(24-10-11)13-5-3-12(4-6-13)14-8-15(20)18(19(22)23)16(21)9-14/h11-19H,2-10H2,1H3
InChIKeyPLGACNLOIFNYRJ-UHFFFAOYSA-N
XLogP5.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.44
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane?
The IUPAC name of 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane (CID 67890028) is 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane.
What is the SMILES notation for 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane?
The canonical SMILES for 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane is CC1CCC(C2CCC(C3CC(F)C(C(F)F)C(F)C3)CC2)OC1.
What is the InChIKey of 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane?
The InChIKey is PLGACNLOIFNYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F4O/c1-11-2-7-17(24-10-11)13-5-3-12(4-6-13)14-8-15(20)18(19(22)23)16(21)9-14/h11-19H,2-10H2,1H3.
What are the key properties of 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane?
2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane has a molecular weight of 350.44 g/mol, XLogP of 5.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(difluoromethyl)-3,5-difluorocyclohexyl]cyclohexyl]-5-methyloxane is sourced from PubChem (CID 67890028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).