1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene

C15H7ClF4 — CID 172653758

IUPAC1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
SMILESC#Cc1ccc(C(F)(F)F)cc1-c1cc(F)ccc1Cl
InChIInChI=1S/C15H7ClF4/c1-2-9-3-4-10(15(18,19)20)7-12(9)13-8-11(17)5-6-14(13)16/h1,3-8H
InChIKeyZKLGNRGUFLJTBS-UHFFFAOYSA-N
MW298.67 g/mol
LogP5.15
Rot. Bonds1

About 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene

1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene (PubChem CID 172653758) has the molecular formula C15H7ClF4 and a molecular weight of 298.67 g/mol. Its IUPAC name is 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
PubChem CID172653758
Molecular FormulaC15H7ClF4
Molecular Weight298.67 g/mol
Exact Mass298.02
IUPAC Name1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
SMILESC#Cc1ccc(C(F)(F)F)cc1-c1cc(F)ccc1Cl
InChIInChI=1S/C15H7ClF4/c1-2-9-3-4-10(15(18,19)20)7-12(9)13-8-11(17)5-6-14(13)16/h1,3-8H
InChIKeyZKLGNRGUFLJTBS-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.67
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloro-5-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172915525
1-ethynyl-2-(2-ethynyl-5-fluorophenyl)-4-fluorobenzene
CID 132517082
1-chloro-2-(2-chloro-5-ethynylphenyl)-4-fluorobenzene
CID 172653845
2-chloro-1-ethynyl-4-fluorobenzene
CID 14747550
1,4-dichloro-2-[2-fluoro-5-(trifluoromethyl)phenyl]benzene
CID 134618163
1-chloro-2-[3-ethenyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene
CID 172653886
2-(4-chloro-3-fluorophenyl)-4-(trifluoromethyl)benzonitrile
CID 172989647
[2-[2-chloro-5-(trifluoromethyl)phenyl]-5-fluorophenyl] N,N-dimethylcarbamodithioate
CID 162534860
1-chloro-2-(4-methylphenyl)-4-(trifluoromethyl)benzene
CID 162568601
2-(2-chloro-5-methylphenyl)-4-methyl-5-[2-methyl-5-(trifluoromethyl)phenyl]benzonitrile
CID 162581553
1-chloro-2-(5-ethynyl-2-methoxyphenyl)-4-fluorobenzene
CID 172653850
2-(2-carboxy-5-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 173322333

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene?
The IUPAC name of 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene (CID 172653758) is 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene.
What is the SMILES notation for 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene?
The canonical SMILES for 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene is C#Cc1ccc(C(F)(F)F)cc1-c1cc(F)ccc1Cl.
What is the InChIKey of 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene?
The InChIKey is ZKLGNRGUFLJTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7ClF4/c1-2-9-3-4-10(15(18,19)20)7-12(9)13-8-11(17)5-6-14(13)16/h1,3-8H.
What are the key properties of 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene?
1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene has a molecular weight of 298.67 g/mol, XLogP of 5.15, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[2-ethynyl-5-(trifluoromethyl)phenyl]-4-fluorobenzene is sourced from PubChem (CID 172653758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).