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

C16H22F6O — CID 121258261

IUPAC5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESC/C=C/C1CCC(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C16H22F6O/c1-2-3-9-4-5-11(12(17)6-9)16(21,22)23-10-7-13(18)15(20)14(19)8-10/h2-3,9-15H,4-8H2,1H3/b3-2+
InChIKeyVURZBRSAHJBYOK-NSCUHMNNSA-N
MW344.34 g/mol
LogP5.10
Rot. Bonds4

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

5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (PubChem CID 121258261) has the molecular formula C16H22F6O and a molecular weight of 344.34 g/mol. Its IUPAC name is 5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.

Molecular Properties

Compound Name5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
PubChem CID121258261
Molecular FormulaC16H22F6O
Molecular Weight344.34 g/mol
Exact Mass344.16
IUPAC Name5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane
SMILESC/C=C/C1CCC(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C16H22F6O/c1-2-3-9-4-5-11(12(17)6-9)16(21,22)23-10-7-13(18)15(20)14(19)8-10/h2-3,9-15H,4-8H2,1H3/b3-2+
InChIKeyVURZBRSAHJBYOK-NSCUHMNNSA-N
XLogP5.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.34
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The IUPAC name of 5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane (CID 121258261) is 5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane.
What is the SMILES notation for 5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The canonical SMILES for 5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is C/C=C/C1CCC(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1.
What is the InChIKey of 5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
The InChIKey is VURZBRSAHJBYOK-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H22F6O/c1-2-3-9-4-5-11(12(17)6-9)16(21,22)23-10-7-13(18)15(20)14(19)8-10/h2-3,9-15H,4-8H2,1H3/b3-2+.
What are the key properties of 5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane?
5-[difluoro-[2-fluoro-4-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane has a molecular weight of 344.34 g/mol, XLogP of 5.10, 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-[(E)-prop-1-enyl]cyclohexyl]methoxy]-1,2,3-trifluorocyclohexane is sourced from PubChem (CID 121258261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).