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

C7H4ClF3 — CID 54150914

IUPAC2-chloro-1,3,5-trifluoro-4-methylbenzene
SMILESCc1c(F)cc(F)c(Cl)c1F
InChIInChI=1S/C7H4ClF3/c1-3-4(9)2-5(10)6(8)7(3)11/h2H,1H3
InChIKeyOHRFGDNZHOXPGA-UHFFFAOYSA-N
MW180.56 g/mol
LogP3.07
Rot. Bonds

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

2-chloro-1,3,5-trifluoro-4-methylbenzene (PubChem CID 54150914) has the molecular formula C7H4ClF3 and a molecular weight of 180.56 g/mol. Its IUPAC name is 2-chloro-1,3,5-trifluoro-4-methylbenzene.

Molecular Properties

Compound Name2-chloro-1,3,5-trifluoro-4-methylbenzene
PubChem CID54150914
Molecular FormulaC7H4ClF3
Molecular Weight180.56 g/mol
Exact Mass180.00
IUPAC Name2-chloro-1,3,5-trifluoro-4-methylbenzene
SMILESCc1c(F)cc(F)c(Cl)c1F
InChIInChI=1S/C7H4ClF3/c1-3-4(9)2-5(10)6(8)7(3)11/h2H,1H3
InChIKeyOHRFGDNZHOXPGA-UHFFFAOYSA-N
XLogP3.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.56
LogP ≤ 53.07
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 2-chloro-1,3,5-trifluoro-4-methylbenzene?
The IUPAC name of 2-chloro-1,3,5-trifluoro-4-methylbenzene (CID 54150914) is 2-chloro-1,3,5-trifluoro-4-methylbenzene.
What is the SMILES notation for 2-chloro-1,3,5-trifluoro-4-methylbenzene?
The canonical SMILES for 2-chloro-1,3,5-trifluoro-4-methylbenzene is Cc1c(F)cc(F)c(Cl)c1F.
What is the InChIKey of 2-chloro-1,3,5-trifluoro-4-methylbenzene?
The InChIKey is OHRFGDNZHOXPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF3/c1-3-4(9)2-5(10)6(8)7(3)11/h2H,1H3.
What are the key properties of 2-chloro-1,3,5-trifluoro-4-methylbenzene?
2-chloro-1,3,5-trifluoro-4-methylbenzene has a molecular weight of 180.56 g/mol, XLogP of 3.07, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,3,5-trifluoro-4-methylbenzene is sourced from PubChem (CID 54150914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).