1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene

C27H41F3 — CID 57011254

IUPAC1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
SMILESCCCCCC1(CCCCC2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C27H41F3/c1-2-3-6-13-26(14-7-4-8-15-26)16-11-12-19-27(17-9-5-10-18-27)22-20-23(28)25(30)24(29)21-22/h20-21H,2-19H2,1H3
InChIKeyLBKRNCPXQKDIBI-UHFFFAOYSA-N
MW422.62 g/mol
LogP9.40
Rot. Bonds10

About 1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene

1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene (PubChem CID 57011254) has the molecular formula C27H41F3 and a molecular weight of 422.62 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
PubChem CID57011254
Molecular FormulaC27H41F3
Molecular Weight422.62 g/mol
Exact Mass422.32
IUPAC Name1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene
SMILESCCCCCC1(CCCCC2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1
InChIInChI=1S/C27H41F3/c1-2-3-6-13-26(14-7-4-8-15-26)16-11-12-19-27(17-9-5-10-18-27)22-20-23(28)25(30)24(29)21-22/h20-21H,2-19H2,1H3
InChIKeyLBKRNCPXQKDIBI-UHFFFAOYSA-N
XLogP9.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.62
LogP ≤ 59.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene (CID 57011254) is 1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene is CCCCCC1(CCCCC2(c3cc(F)c(F)c(F)c3)CCCCC2)CCCCC1.
What is the InChIKey of 1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene?
The InChIKey is LBKRNCPXQKDIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41F3/c1-2-3-6-13-26(14-7-4-8-15-26)16-11-12-19-27(17-9-5-10-18-27)22-20-23(28)25(30)24(29)21-22/h20-21H,2-19H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene?
1,2,3-trifluoro-5-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene has a molecular weight of 422.62 g/mol, XLogP of 9.40, 10 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-[1-[4-(1-pentylcyclohexyl)butyl]cyclohexyl]benzene is sourced from PubChem (CID 57011254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).