1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene

C13H13F3O2 — CID 134897892

IUPAC1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene
SMILESCC#Cc1cc(C(F)(F)F)ccc1C(OC)OC
InChIInChI=1S/C13H13F3O2/c1-4-5-9-8-10(13(14,15)16)6-7-11(9)12(17-2)18-3/h6-8,12H,1-3H3
InChIKeyGDYMELYMLMVBOU-UHFFFAOYSA-N
MW258.24 g/mol
LogP3.37
Rot. Bonds3

About 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene

1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene (PubChem CID 134897892) has the molecular formula C13H13F3O2 and a molecular weight of 258.24 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene
PubChem CID134897892
Molecular FormulaC13H13F3O2
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene
SMILESCC#Cc1cc(C(F)(F)F)ccc1C(OC)OC
InChIInChI=1S/C13H13F3O2/c1-4-5-9-8-10(13(14,15)16)6-7-11(9)12(17-2)18-3/h6-8,12H,1-3H3
InChIKeyGDYMELYMLMVBOU-UHFFFAOYSA-N
XLogP3.37
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Benzene, 1-(dimethoxymethyl)-4-methyl-
CID 76932
Benzene, 1-(dimethoxymethyl)-4-(1-methylethyl)-
CID 105591
1-(Dimethoxymethyl)-4-(1,1-dimethylethyl)benzene
CID 11085047
3-Methylbenzaldehyde dimethyl acetal
CID 13951905
Methyl 1-[4-(trifluoromethyl)phenyl]prop-2-enyl carbonate
CID 11961835
1-(Dimethoxymethyl)-2-methylbenzene
CID 13294514
2-[4-Methyl-3-(trifluoromethyl)phenyl]oxirane
CID 139822692
4-(Trifluoromethyl)benzaldehyde diethyl acetal
CID 499386
4-Trifluoromethylbenzaldehyde dimethyl acetal
CID 11276037
1-[1-(Ethenyloxy)but-2-yn-1-yl]-4-(trifluoromethyl)benzene
CID 71418169
1-(Difluoromethyl)-4-(1,1-diethoxyethyl)benzene
CID 89814444
Benzene, 2-(dimethoxymethyl)-1,3,5-trimethyl-
CID 11041648

Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene (CID 134897892) is 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene is CC#Cc1cc(C(F)(F)F)ccc1C(OC)OC.
What is the InChIKey of 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene?
The InChIKey is GDYMELYMLMVBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3O2/c1-4-5-9-8-10(13(14,15)16)6-7-11(9)12(17-2)18-3/h6-8,12H,1-3H3.
What are the key properties of 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene?
1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene has a molecular weight of 258.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-2-prop-1-ynyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134897892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).