2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane

C18H25F7O — CID 88900119

IUPAC2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane
SMILESC/C=C/CCC1CC(F)C(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C18H25F7O/c1-2-3-4-5-10-6-12(19)16(13(20)7-10)18(24,25)26-11-8-14(21)17(23)15(22)9-11/h2-3,10-17H,4-9H2,1H3/b3-2+
InChIKeyCLFSMUCDTSVIQS-NSCUHMNNSA-N
MW390.38 g/mol
LogP5.83
Rot. Bonds6

About 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane

2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane (PubChem CID 88900119) has the molecular formula C18H25F7O and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane
PubChem CID88900119
Molecular FormulaC18H25F7O
Molecular Weight390.38 g/mol
Exact Mass390.18
IUPAC Name2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane
SMILESC/C=C/CCC1CC(F)C(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C18H25F7O/c1-2-3-4-5-10-6-12(19)16(13(20)7-10)18(24,25)26-11-8-14(21)17(23)15(22)9-11/h2-3,10-17H,4-9H2,1H3/b3-2+
InChIKeyCLFSMUCDTSVIQS-NSCUHMNNSA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.38
LogP ≤ 55.83
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 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane (CID 88900119) is 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane is C/C=C/CCC1CC(F)C(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1.
What is the InChIKey of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane?
The InChIKey is CLFSMUCDTSVIQS-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H25F7O/c1-2-3-4-5-10-6-12(19)16(13(20)7-10)18(24,25)26-11-8-14(21)17(23)15(22)9-11/h2-3,10-17H,4-9H2,1H3/b3-2+.
What are the key properties of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane?
2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane has a molecular weight of 390.38 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-pent-3-enyl]cyclohexane is sourced from PubChem (CID 88900119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).