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

C21H27F5O — CID 15430973

IUPAC5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H27F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(25,26)27-17-11-18(22)20(24)19(23)12-17/h11-16H,2-10H2,1H3
InChIKeyQDQBCDLRUZIZSB-UHFFFAOYSA-N
MW390.44 g/mol
LogP7.10
Rot. Bonds5

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

5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene (PubChem CID 15430973) has the molecular formula C21H27F5O and a molecular weight of 390.44 g/mol. Its IUPAC name is 5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
PubChem CID15430973
Molecular FormulaC21H27F5O
Molecular Weight390.44 g/mol
Exact Mass390.20
IUPAC Name5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene
SMILESCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H27F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(25,26)27-17-11-18(22)20(24)19(23)12-17/h11-16H,2-10H2,1H3
InChIKeyQDQBCDLRUZIZSB-UHFFFAOYSA-N
XLogP7.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene (CID 15430973) is 5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene is CCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
The InChIKey is QDQBCDLRUZIZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F5O/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)21(25,26)27-17-11-18(22)20(24)19(23)12-17/h11-16H,2-10H2,1H3.
What are the key properties of 5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene?
5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene has a molecular weight of 390.44 g/mol, XLogP of 7.10, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(4-ethylcyclohexyl)cyclohexyl]-difluoromethoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 15430973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).