2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane

C23H31F5O2 — CID 58612788

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C23H31F5O2/c1-2-3-4-5-15-6-11-21(29-14-15)16-7-9-17(10-8-16)23(27,28)30-18-12-19(24)22(26)20(25)13-18/h12-13,15-17,21H,2-11,14H2,1H3
InChIKeyYOLCTISREKPKPJ-UHFFFAOYSA-N
MW434.49 g/mol
LogP7.26
Rot. Bonds8

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane (PubChem CID 58612788) has the molecular formula C23H31F5O2 and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane
PubChem CID58612788
Molecular FormulaC23H31F5O2
Molecular Weight434.49 g/mol
Exact Mass434.22
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane
SMILESCCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1
InChIInChI=1S/C23H31F5O2/c1-2-3-4-5-15-6-11-21(29-14-15)16-7-9-17(10-8-16)23(27,28)30-18-12-19(24)22(26)20(25)13-18/h12-13,15-17,21H,2-11,14H2,1H3
InChIKeyYOLCTISREKPKPJ-UHFFFAOYSA-N
XLogP7.26
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.49
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane (CID 58612788) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane is CCCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)OC1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane?
The InChIKey is YOLCTISREKPKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F5O2/c1-2-3-4-5-15-6-11-21(29-14-15)16-7-9-17(10-8-16)23(27,28)30-18-12-19(24)22(26)20(25)13-18/h12-13,15-17,21H,2-11,14H2,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane has a molecular weight of 434.49 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-5-pentyloxane is sourced from PubChem (CID 58612788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).