1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane

C16H23F5O — CID 121258242

IUPAC1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane
SMILESC/C=C/C1CCC(C(F)(F)OC2CCC(F)C(F)C2)C(F)C1
InChIInChI=1S/C16H23F5O/c1-2-3-10-4-6-12(14(18)8-10)16(20,21)22-11-5-7-13(17)15(19)9-11/h2-3,10-15H,4-9H2,1H3/b3-2+
InChIKeySZTDHICQRXQEAB-NSCUHMNNSA-N
MW326.35 g/mol
LogP5.16
Rot. Bonds4

About 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane

1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane (PubChem CID 121258242) has the molecular formula C16H23F5O and a molecular weight of 326.35 g/mol. Its IUPAC name is 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane.

Molecular Properties

Compound Name1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane
PubChem CID121258242
Molecular FormulaC16H23F5O
Molecular Weight326.35 g/mol
Exact Mass326.17
IUPAC Name1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane
SMILESC/C=C/C1CCC(C(F)(F)OC2CCC(F)C(F)C2)C(F)C1
InChIInChI=1S/C16H23F5O/c1-2-3-10-4-6-12(14(18)8-10)16(20,21)22-11-5-7-13(17)15(19)9-11/h2-3,10-15H,4-9H2,1H3/b3-2+
InChIKeySZTDHICQRXQEAB-NSCUHMNNSA-N
XLogP5.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.35
LogP ≤ 55.16
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 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane?
The IUPAC name of 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane (CID 121258242) is 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane.
What is the SMILES notation for 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane?
The canonical SMILES for 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane is C/C=C/C1CCC(C(F)(F)OC2CCC(F)C(F)C2)C(F)C1.
What is the InChIKey of 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane?
The InChIKey is SZTDHICQRXQEAB-NSCUHMNNSA-N. The full InChI is InChI=1S/C16H23F5O/c1-2-3-10-4-6-12(14(18)8-10)16(20,21)22-11-5-7-13(17)15(19)9-11/h2-3,10-15H,4-9H2,1H3/b3-2+.
What are the key properties of 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane?
1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane has a molecular weight of 326.35 g/mol, XLogP of 5.16, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorocyclohexyl)oxy-difluoromethyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexane is sourced from PubChem (CID 121258242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).