5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene

C22H29F5O — CID 11350229

IUPAC5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3
InChIKeyQCRXXWNFJYKLHB-UHFFFAOYSA-N
MW404.46 g/mol
LogP7.49
Rot. Bonds6

About 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene

5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene (PubChem CID 11350229) has the molecular formula C22H29F5O and a molecular weight of 404.46 g/mol. Its IUPAC name is 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene
PubChem CID11350229
Molecular FormulaC22H29F5O
Molecular Weight404.46 g/mol
Exact Mass404.21
IUPAC Name5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene
SMILESCCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3
InChIKeyQCRXXWNFJYKLHB-UHFFFAOYSA-N
XLogP7.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.46
LogP ≤ 57.49
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-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene (CID 11350229) is 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene is CCCC1CCC(C2CCC(C(F)(F)Oc3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene?
The InChIKey is QCRXXWNFJYKLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h12-17H,2-11H2,1H3.
What are the key properties of 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene?
5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene has a molecular weight of 404.46 g/mol, XLogP of 7.49, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 11350229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).