1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene

C17H23F3 — CID 15176841

IUPAC1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H23F3/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14/h10-13H,2-9H2,1H3
InChIKeySBXPWEXVHHTJOO-UHFFFAOYSA-N
MW284.37 g/mol
LogP5.96
Rot. Bonds5

About 1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene

1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene (PubChem CID 15176841) has the molecular formula C17H23F3 and a molecular weight of 284.37 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene
PubChem CID15176841
Molecular FormulaC17H23F3
Molecular Weight284.37 g/mol
Exact Mass284.18
IUPAC Name1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C17H23F3/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14/h10-13H,2-9H2,1H3
InChIKeySBXPWEXVHHTJOO-UHFFFAOYSA-N
XLogP5.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.37
LogP ≤ 55.96
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-(4-pentylcyclohexyl)benzene?
The IUPAC name of 1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene (CID 15176841) is 1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene?
The InChIKey is SBXPWEXVHHTJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14/h10-13H,2-9H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene?
1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene has a molecular weight of 284.37 g/mol, XLogP of 5.96, 5 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-pentylcyclohexyl)benzene is sourced from PubChem (CID 15176841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).