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

C11H9F3 — CID 135303161

IUPAC4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene
SMILESC#Cc1cc(CC)ccc1C(F)(F)F
InChIInChI=1S/C11H9F3/c1-3-8-5-6-10(11(12,13)14)9(4-2)7-8/h2,5-7H,3H2,1H3
InChIKeyVUBFQYJJXABFKF-UHFFFAOYSA-N
MW198.19 g/mol
LogP3.25
Rot. Bonds1

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

4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene (PubChem CID 135303161) has the molecular formula C11H9F3 and a molecular weight of 198.19 g/mol. Its IUPAC name is 4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene
PubChem CID135303161
Molecular FormulaC11H9F3
Molecular Weight198.19 g/mol
Exact Mass198.07
IUPAC Name4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene
SMILESC#Cc1cc(CC)ccc1C(F)(F)F
InChIInChI=1S/C11H9F3/c1-3-8-5-6-10(11(12,13)14)9(4-2)7-8/h2,5-7H,3H2,1H3
InChIKeyVUBFQYJJXABFKF-UHFFFAOYSA-N
XLogP3.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.19
LogP ≤ 53.25
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

1,2,4-Trimethylbenzene
CID 7247
1,2,3-Trimethylbenzene
CID 10686
1,2,3,4-Tetramethylbenzene
CID 10263
1,2,3,5-Tetramethylbenzene
CID 10695
1,2-Dimethyl-4-ethylbenzene
CID 13629
Durene
CID 7269
2,5-Dimethylstyrene
CID 16265
2-Ethyl-p-xylene
CID 15653
Benzene, 1-ethyl-2,4-dimethyl-
CID 13403
2,4-Dimethylstyrene
CID 16694
2-Prop-1-enyl-p-cymene
CID 84398
Pentamethylbenzene
CID 12784

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene?
The IUPAC name of 4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene (CID 135303161) is 4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene is C#Cc1cc(CC)ccc1C(F)(F)F.
What is the InChIKey of 4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene?
The InChIKey is VUBFQYJJXABFKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3/c1-3-8-5-6-10(11(12,13)14)9(4-2)7-8/h2,5-7H,3H2,1H3.
What are the key properties of 4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene?
4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene has a molecular weight of 198.19 g/mol, XLogP of 3.25, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene is sourced from PubChem (CID 135303161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).