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

C13H13F3O — CID 157049200

IUPAC2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene
SMILESC#Cc1cc(C(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C13H13F3O/c1-4-10-7-11(13(14,15)16)5-6-12(10)17-8-9(2)3/h1,5-7,9H,8H2,2-3H3
InChIKeyZPBZIIOSMQYQTD-UHFFFAOYSA-N
MW242.24 g/mol
LogP3.72
Rot. Bonds3

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

2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene (PubChem CID 157049200) has the molecular formula C13H13F3O and a molecular weight of 242.24 g/mol. Its IUPAC name is 2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene
PubChem CID157049200
Molecular FormulaC13H13F3O
Molecular Weight242.24 g/mol
Exact Mass242.09
IUPAC Name2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene
SMILESC#Cc1cc(C(F)(F)F)ccc1OCC(C)C
InChIInChI=1S/C13H13F3O/c1-4-10-7-11(13(14,15)16)5-6-12(10)17-8-9(2)3/h1,5-7,9H,8H2,2-3H3
InChIKeyZPBZIIOSMQYQTD-UHFFFAOYSA-N
XLogP3.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethynyl-1-methoxy-4-(trifluoromethyl)benzene
CID 138985776
1-methoxy-2-(2-methylpropoxy)-4-(trifluoromethyl)benzene
CID 163970226
4-tert-butyl-1-[40-(4-tert-butyl-2-ethynylphenoxy)tetracontoxy]-2-ethynylbenzene
CID 11643656
2-[2-(2-methylpropoxy)ethoxy]-5-(trifluoromethyl)aniline
CID 106446774
2-ethynyl-1,4-bis[(2S)-2-methylbutoxy]benzene
CID 173221202
4-bromo-1-(2,2-difluoroethoxy)-2-ethynylbenzene
CID 162788176
2-bromo-4-tert-butyl-1-(2-methylpropoxy)benzene
CID 176513448
2-(2-methylpentoxy)-5-(trifluoromethyl)aniline
CID 45075240
4-bromo-1-(2-methylpropoxy)-2-(2,2,2-trifluoroethoxy)benzene
CID 155928749
2-[3-(2-methylpropoxy)-4-pyridinyl]-5-(trifluoromethyl)-1H-indole
CID 141247097
2-methyl-3-[2-nitro-4-(trifluoromethyl)phenoxy]propan-1-amine
CID 82000597
1-ethoxy-2-hept-4-yn-2-yl-4-(trifluoromethyl)benzene
CID 83921221

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene?
The IUPAC name of 2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene (CID 157049200) is 2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene is C#Cc1cc(C(F)(F)F)ccc1OCC(C)C.
What is the InChIKey of 2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene?
The InChIKey is ZPBZIIOSMQYQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O/c1-4-10-7-11(13(14,15)16)5-6-12(10)17-8-9(2)3/h1,5-7,9H,8H2,2-3H3.
What are the key properties of 2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene?
2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene has a molecular weight of 242.24 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-1-(2-methylpropoxy)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 157049200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).