1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene

C21H29F3 — CID 175693935

IUPAC1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene
SMILESCCCc1c(C2CCCCC2)c(F)c(F)c(F)c1C1CCCCC1
InChIInChI=1S/C21H29F3/c1-2-9-16-17(14-10-5-3-6-11-14)19(22)21(24)20(23)18(16)15-12-7-4-8-13-15/h14-15H,2-13H2,1H3
InChIKeyRGINDXCXMAWMRG-UHFFFAOYSA-N
MW338.46 g/mol
LogP7.15
Rot. Bonds4

About 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene

1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene (PubChem CID 175693935) has the molecular formula C21H29F3 and a molecular weight of 338.46 g/mol. Its IUPAC name is 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene.

Molecular Properties

Compound Name1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene
PubChem CID175693935
Molecular FormulaC21H29F3
Molecular Weight338.46 g/mol
Exact Mass338.22
IUPAC Name1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene
SMILESCCCc1c(C2CCCCC2)c(F)c(F)c(F)c1C1CCCCC1
InChIInChI=1S/C21H29F3/c1-2-9-16-17(14-10-5-3-6-11-14)19(22)21(24)20(23)18(16)15-12-7-4-8-13-15/h14-15H,2-13H2,1H3
InChIKeyRGINDXCXMAWMRG-UHFFFAOYSA-N
XLogP7.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.46
LogP ≤ 57.15
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 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene?
The IUPAC name of 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene (CID 175693935) is 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene.
What is the SMILES notation for 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene?
The canonical SMILES for 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene is CCCc1c(C2CCCCC2)c(F)c(F)c(F)c1C1CCCCC1.
What is the InChIKey of 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene?
The InChIKey is RGINDXCXMAWMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3/c1-2-9-16-17(14-10-5-3-6-11-14)19(22)21(24)20(23)18(16)15-12-7-4-8-13-15/h14-15H,2-13H2,1H3.
What are the key properties of 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene?
1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene has a molecular weight of 338.46 g/mol, XLogP of 7.15, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dicyclohexyl-2,3,4-trifluoro-6-propylbenzene is sourced from PubChem (CID 175693935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).