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

C16H21F7O — CID 88900469

IUPAC2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane
SMILESC/C=C/C1CC(F)C(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C16H21F7O/c1-2-3-8-4-10(17)14(11(18)5-8)16(22,23)24-9-6-12(19)15(21)13(20)7-9/h2-3,8-15H,4-7H2,1H3/b3-2+
InChIKeyYLAVOYNOGQNVHN-NSCUHMNNSA-N
MW362.33 g/mol
LogP5.05
Rot. Bonds4

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

2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane (PubChem CID 88900469) has the molecular formula C16H21F7O and a molecular weight of 362.33 g/mol. Its IUPAC name is 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane.

Molecular Properties

Compound Name2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane
PubChem CID88900469
Molecular FormulaC16H21F7O
Molecular Weight362.33 g/mol
Exact Mass362.15
IUPAC Name2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane
SMILESC/C=C/C1CC(F)C(C(F)(F)OC2CC(F)C(F)C(F)C2)C(F)C1
InChIInChI=1S/C16H21F7O/c1-2-3-8-4-10(17)14(11(18)5-8)16(22,23)24-9-6-12(19)15(21)13(20)7-9/h2-3,8-15H,4-7H2,1H3/b3-2+
InChIKeyYLAVOYNOGQNVHN-NSCUHMNNSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.33
LogP ≤ 55.05
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)-prop-1-enyl]cyclohexane?
The IUPAC name of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane (CID 88900469) is 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane.
What is the SMILES notation for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane?
The canonical SMILES for 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane is C/C=C/C1CC(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)-prop-1-enyl]cyclohexane?
The InChIKey is YLAVOYNOGQNVHN-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H21F7O/c1-2-3-8-4-10(17)14(11(18)5-8)16(22,23)24-9-6-12(19)15(21)13(20)7-9/h2-3,8-15H,4-7H2,1H3/b3-2+.
What are the key properties of 2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane?
2-[difluoro-(3,4,5-trifluorocyclohexyl)oxymethyl]-1,3-difluoro-5-[(E)-prop-1-enyl]cyclohexane has a molecular weight of 362.33 g/mol, XLogP of 5.05, 4 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)-prop-1-enyl]cyclohexane is sourced from PubChem (CID 88900469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).