4-chloro-1-ethynyl-2-(trifluoromethyl)benzene

C9H4ClF3 — CID 53434639

IUPAC4-chloro-1-ethynyl-2-(trifluoromethyl)benzene
SMILESC#Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H4ClF3/c1-2-6-3-4-7(10)5-8(6)9(11,12)13/h1,3-5H
InChIKeyQWJRWJFXESMNBP-UHFFFAOYSA-N
MW204.58 g/mol
LogP3.34
Rot. Bonds

About 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene

4-chloro-1-ethynyl-2-(trifluoromethyl)benzene (PubChem CID 53434639) has the molecular formula C9H4ClF3 and a molecular weight of 204.58 g/mol. Its IUPAC name is 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-chloro-1-ethynyl-2-(trifluoromethyl)benzene
PubChem CID53434639
Molecular FormulaC9H4ClF3
Molecular Weight204.58 g/mol
Exact Mass204.00
IUPAC Name4-chloro-1-ethynyl-2-(trifluoromethyl)benzene
SMILESC#Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C9H4ClF3/c1-2-6-3-4-7(10)5-8(6)9(11,12)13/h1,3-5H
InChIKeyQWJRWJFXESMNBP-UHFFFAOYSA-N
XLogP3.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.58
LogP ≤ 53.34
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

3-[4-chloro-2-(trifluoromethyl)phenyl]prop-2-yn-1-ol
CID 169485374
1-ethynyl-4-iodo-2-(trifluoromethyl)benzene
CID 133054935
4-chloro-1-(4-chlorobut-1-ynyl)-2-(trifluoromethyl)benzene
CID 170468214
4-chloro-N-prop-2-ynyl-2-(trifluoromethyl)aniline
CID 62140302
4-chloro-1-ethynyl-2-methylbenzene
CID 53426515
1-ethynyl-2,3-difluoro-4-(trifluoromethyl)benzene
CID 19690541
4-chloro-1-(2-chlorophenyl)-2-(trifluoromethyl)benzene
CID 70978710
bis[4-chloro-2-(trifluoromethyl)phenyl] oxalate
CID 118592938
4-chloro-2-(trifluoromethyl)-1-(trifluoromethylsulfanyl)benzene
CID 14904767
CID 143959293
CID 143959293
4-chloro-1-(difluoromethyl)-2-ethynylbenzene
CID 162256966
4-chloro-2-methyl-1-(trifluoromethyl)benzene
CID 12712338

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene?
The IUPAC name of 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene (CID 53434639) is 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene is C#Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene?
The InChIKey is QWJRWJFXESMNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF3/c1-2-6-3-4-7(10)5-8(6)9(11,12)13/h1,3-5H.
What are the key properties of 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene?
4-chloro-1-ethynyl-2-(trifluoromethyl)benzene has a molecular weight of 204.58 g/mol, XLogP of 3.34, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-ethynyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 53434639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).