1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene

C21H23F3 — CID 15014921

IUPAC1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H23F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h8-15H,2-7H2,1H3
InChIKeyRRKRBRVTKIRLHH-UHFFFAOYSA-N
MW332.41 g/mol
LogP6.84
Rot. Bonds4

About 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene

1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene (PubChem CID 15014921) has the molecular formula C21H23F3 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
PubChem CID15014921
Molecular FormulaC21H23F3
Molecular Weight332.41 g/mol
Exact Mass332.18
IUPAC Name1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C21H23F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h8-15H,2-7H2,1H3
InChIKeyRRKRBRVTKIRLHH-UHFFFAOYSA-N
XLogP6.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 56.84
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 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene (CID 15014921) is 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene is CCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)cc2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene?
The InChIKey is RRKRBRVTKIRLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h8-15H,2-7H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene?
1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene has a molecular weight of 332.41 g/mol, XLogP of 6.84, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 15014921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).