1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene

C14H18ClF3 — CID 103303768

IUPAC1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene
SMILESCCCCC(CC)C(Cl)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H18ClF3/c1-3-5-6-9(4-2)14(15)10-7-12(17)13(18)8-11(10)16/h7-9,14H,3-6H2,1-2H3
InChIKeyFFIJUFVWLJKSGX-UHFFFAOYSA-N
MW278.75 g/mol
LogP5.60
Rot. Bonds6

About 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene

1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene (PubChem CID 103303768) has the molecular formula C14H18ClF3 and a molecular weight of 278.75 g/mol. Its IUPAC name is 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene.

Molecular Properties

Compound Name1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene
PubChem CID103303768
Molecular FormulaC14H18ClF3
Molecular Weight278.75 g/mol
Exact Mass278.10
IUPAC Name1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene
SMILESCCCCC(CC)C(Cl)c1cc(F)c(F)cc1F
InChIInChI=1S/C14H18ClF3/c1-3-5-6-9(4-2)14(15)10-7-12(17)13(18)8-11(10)16/h7-9,14H,3-6H2,1-2H3
InChIKeyFFIJUFVWLJKSGX-UHFFFAOYSA-N
XLogP5.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.75
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene?
The IUPAC name of 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene (CID 103303768) is 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene.
What is the SMILES notation for 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene?
The canonical SMILES for 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene is CCCCC(CC)C(Cl)c1cc(F)c(F)cc1F.
What is the InChIKey of 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene?
The InChIKey is FFIJUFVWLJKSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClF3/c1-3-5-6-9(4-2)14(15)10-7-12(17)13(18)8-11(10)16/h7-9,14H,3-6H2,1-2H3.
What are the key properties of 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene?
1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene has a molecular weight of 278.75 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloro-2-ethylhexyl)-2,4,5-trifluorobenzene is sourced from PubChem (CID 103303768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).