5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane

C20H30F6O — CID 59112459

IUPAC5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESCC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C20H30F6O/c1-11-2-4-12(5-3-11)13-6-7-15(16(21)8-13)20(25,26)27-14-9-17(22)19(24)18(23)10-14/h11-19H,2-10H2,1H3
InChIKeySEHWIGGTJPNFRO-UHFFFAOYSA-N
MW400.45 g/mol
LogP6.35
Rot. Bonds4

About 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane

5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (PubChem CID 59112459) has the molecular formula C20H30F6O and a molecular weight of 400.45 g/mol. Its IUPAC name is 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.

Molecular Properties

Compound Name5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
PubChem CID59112459
Molecular FormulaC20H30F6O
Molecular Weight400.45 g/mol
Exact Mass400.22
IUPAC Name5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESCC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)C(F)C2)CC1
InChIInChI=1S/C20H30F6O/c1-11-2-4-12(5-3-11)13-6-7-15(16(21)8-13)20(25,26)27-14-9-17(22)19(24)18(23)10-14/h11-19H,2-10H2,1H3
InChIKeySEHWIGGTJPNFRO-UHFFFAOYSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The IUPAC name of 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (CID 59112459) is 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.
What is the SMILES notation for 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The canonical SMILES for 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is CC1CCC(C2CCC(C(F)(F)OC3CC(F)C(F)C(F)C3)C(F)C2)CC1.
What is the InChIKey of 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The InChIKey is SEHWIGGTJPNFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F6O/c1-11-2-4-12(5-3-11)13-6-7-15(16(21)8-13)20(25,26)27-14-9-17(22)19(24)18(23)10-14/h11-19H,2-10H2,1H3.
What are the key properties of 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane has a molecular weight of 400.45 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is sourced from PubChem (CID 59112459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).