1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene

C9H8ClF3 — CID 166765212

IUPAC1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene
SMILESCCc1c(F)c(C)c(F)c(F)c1Cl
InChIInChI=1S/C9H8ClF3/c1-3-5-6(10)9(13)8(12)4(2)7(5)11/h3H2,1-2H3
InChIKeyPAITYBDFHWFIRI-UHFFFAOYSA-N
MW208.61 g/mol
LogP3.63
Rot. Bonds1

About 1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene

1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene (PubChem CID 166765212) has the molecular formula C9H8ClF3 and a molecular weight of 208.61 g/mol. Its IUPAC name is 1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene.

Molecular Properties

Compound Name1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene
PubChem CID166765212
Molecular FormulaC9H8ClF3
Molecular Weight208.61 g/mol
Exact Mass208.03
IUPAC Name1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene
SMILESCCc1c(F)c(C)c(F)c(F)c1Cl
InChIInChI=1S/C9H8ClF3/c1-3-5-6(10)9(13)8(12)4(2)7(5)11/h3H2,1-2H3
InChIKeyPAITYBDFHWFIRI-UHFFFAOYSA-N
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.61
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene?
The IUPAC name of 1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene (CID 166765212) is 1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene.
What is the SMILES notation for 1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene?
The canonical SMILES for 1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene is CCc1c(F)c(C)c(F)c(F)c1Cl.
What is the InChIKey of 1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene?
The InChIKey is PAITYBDFHWFIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClF3/c1-3-5-6(10)9(13)8(12)4(2)7(5)11/h3H2,1-2H3.
What are the key properties of 1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene?
1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene has a molecular weight of 208.61 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-ethyl-3,5,6-trifluoro-4-methylbenzene is sourced from PubChem (CID 166765212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).