5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene

C20H20F4 — CID 23572264

IUPAC5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C20H20F4/c1-2-12-3-5-13(6-4-12)14-7-8-16(17(21)9-14)15-10-18(22)20(24)19(23)11-15/h7-13H,2-6H2,1H3
InChIKeyAXHIYBDTRMNUFJ-UHFFFAOYSA-N
MW336.37 g/mol
LogP6.59
Rot. Bonds3

About 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene

5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene (PubChem CID 23572264) has the molecular formula C20H20F4 and a molecular weight of 336.37 g/mol. Its IUPAC name is 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene
PubChem CID23572264
Molecular FormulaC20H20F4
Molecular Weight336.37 g/mol
Exact Mass336.15
IUPAC Name5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene
SMILESCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C20H20F4/c1-2-12-3-5-13(6-4-12)14-7-8-16(17(21)9-14)15-10-18(22)20(24)19(23)11-15/h7-13H,2-6H2,1H3
InChIKeyAXHIYBDTRMNUFJ-UHFFFAOYSA-N
XLogP6.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.37
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene (CID 23572264) is 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene is CCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene?
The InChIKey is AXHIYBDTRMNUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F4/c1-2-12-3-5-13(6-4-12)14-7-8-16(17(21)9-14)15-10-18(22)20(24)19(23)11-15/h7-13H,2-6H2,1H3.
What are the key properties of 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene?
5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene has a molecular weight of 336.37 g/mol, XLogP of 6.59, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-ethylcyclohexyl)-2-fluorophenyl]-1,2,3-trifluorobenzene is sourced from PubChem (CID 23572264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).