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

C19H27F3 — CID 22131728

IUPAC1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene
SMILESCCCCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C19H27F3/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-17(20)19(22)18(21)13-16/h12-15H,2-11H2,1H3
InChIKeyQHEALGLHEQZOBR-UHFFFAOYSA-N
MW312.42 g/mol
LogP6.74
Rot. Bonds7

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

1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene (PubChem CID 22131728) has the molecular formula C19H27F3 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene
PubChem CID22131728
Molecular FormulaC19H27F3
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene
SMILESCCCCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1
InChIInChI=1S/C19H27F3/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-17(20)19(22)18(21)13-16/h12-15H,2-11H2,1H3
InChIKeyQHEALGLHEQZOBR-UHFFFAOYSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.42
LogP ≤ 56.74
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-heptylcyclohexyl)benzene?
The IUPAC name of 1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene (CID 22131728) is 1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene?
The canonical SMILES for 1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene is CCCCCCCC1CCC(c2cc(F)c(F)c(F)c2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene?
The InChIKey is QHEALGLHEQZOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)16-12-17(20)19(22)18(21)13-16/h12-15H,2-11H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene?
1,2,3-trifluoro-5-(4-heptylcyclohexyl)benzene has a molecular weight of 312.42 g/mol, XLogP of 6.74, 7 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-heptylcyclohexyl)benzene is sourced from PubChem (CID 22131728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).