1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium

C22H30F3OYb- — CID 20625679

IUPAC1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium
SMILESCC1CCC(C(F)(F)OC2CCC(CCc3cc[c-]c(F)c3)CC2)CC1.[Yb]
InChIInChI=1S/C22H30F3O.Yb/c1-16-5-11-19(12-6-16)22(24,25)26-21-13-9-17(10-14-21)7-8-18-3-2-4-20(23)15-18;/h2-3,15-17,19,21H,5-14H2,1H3;/q-1;
InChIKeyXLRJJZUTGIRPOW-UHFFFAOYSA-N
MW540.52 g/mol
LogP6.55
Rot. Bonds6

About 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium

1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium (PubChem CID 20625679) has the molecular formula C22H30F3OYb- and a molecular weight of 540.52 g/mol. Its IUPAC name is 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium.

Molecular Properties

Compound Name1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium
PubChem CID20625679
Molecular FormulaC22H30F3OYb-
Molecular Weight540.52 g/mol
Exact Mass541.16
IUPAC Name1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium
SMILESCC1CCC(C(F)(F)OC2CCC(CCc3cc[c-]c(F)c3)CC2)CC1.[Yb]
InChIInChI=1S/C22H30F3O.Yb/c1-16-5-11-19(12-6-16)22(24,25)26-21-13-9-17(10-14-21)7-8-18-3-2-4-20(23)15-18;/h2-3,15-17,19,21H,5-14H2,1H3;/q-1;
InChIKeyXLRJJZUTGIRPOW-UHFFFAOYSA-N
XLogP6.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.52
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-[(E)-pent-1-enyl]oxane
CID 20599591
2-[4-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]cyclohexyl]-5-[(E)-pent-1-enyl]oxane
CID 20599667
2-[4-[4-(5,5-difluoropent-4-enyl)cyclohexyl]butyl]-5-[4-[(E)-pent-1-enyl]cyclohexyl]oxane
CID 20599693
2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[(E)-2-[4-[(E)-pent-3-enyl]cyclohexyl]ethenyl]oxane
CID 20599714
2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]butyl]oxane
CID 20599715
5-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-2-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599892
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]oxane
CID 20599925
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-[4-[4-[(E)-pent-1-enyl]cyclohexyl]butyl]oxane
CID 20599926
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 20599945
5-[4-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]butyl]-2-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599950
5-(4,4-difluorobut-3-enyl)-2-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]oxane
CID 20600025
1-[2-[4-[Difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3,5-difluorobenzene-4-ide;ytterbium
CID 20625677

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium?
The IUPAC name of 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium (CID 20625679) is 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium.
What is the SMILES notation for 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium?
The canonical SMILES for 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium is CC1CCC(C(F)(F)OC2CCC(CCc3cc[c-]c(F)c3)CC2)CC1.[Yb].
What is the InChIKey of 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium?
The InChIKey is XLRJJZUTGIRPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3O.Yb/c1-16-5-11-19(12-6-16)22(24,25)26-21-13-9-17(10-14-21)7-8-18-3-2-4-20(23)15-18;/h2-3,15-17,19,21H,5-14H2,1H3;/q-1;.
What are the key properties of 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium?
1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium has a molecular weight of 540.52 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3-fluorobenzene-4-ide;ytterbium is sourced from PubChem (CID 20625679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).