1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde

C18H14F8O3 — CID 158629586

IUPAC1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde
SMILESCOC(OC)c1ccc(C(F)(F)F)cc1F.O=Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H10F4O2.C8H4F4O/c1-15-9(16-2)7-4-3-6(5-8(7)11)10(12,13)14;9-7-3-6(8(10,11)12)2-1-5(7)4-13/h3-5,9H,1-2H3;1-4H
InChIKeyHZAGYLPQCHNHAJ-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.79
Rot. Bonds4

About 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde

1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde (PubChem CID 158629586) has the molecular formula C18H14F8O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde
PubChem CID158629586
Molecular FormulaC18H14F8O3
Molecular Weight430.29 g/mol
Exact Mass430.08
IUPAC Name1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde
SMILESCOC(OC)c1ccc(C(F)(F)F)cc1F.O=Cc1ccc(C(F)(F)F)cc1F
InChIInChI=1S/C10H10F4O2.C8H4F4O/c1-15-9(16-2)7-4-3-6(5-8(7)11)10(12,13)14;9-7-3-6(8(10,11)12)2-1-5(7)4-13/h3-5,9H,1-2H3;1-4H
InChIKeyHZAGYLPQCHNHAJ-UHFFFAOYSA-N
XLogP5.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde (CID 158629586) is 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde is COC(OC)c1ccc(C(F)(F)F)cc1F.O=Cc1ccc(C(F)(F)F)cc1F.
What is the InChIKey of 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde?
The InChIKey is HZAGYLPQCHNHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4O2.C8H4F4O/c1-15-9(16-2)7-4-3-6(5-8(7)11)10(12,13)14;9-7-3-6(8(10,11)12)2-1-5(7)4-13/h3-5,9H,1-2H3;1-4H.
What are the key properties of 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde?
1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde has a molecular weight of 430.29 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethoxymethyl)-2-fluoro-4-(trifluoromethyl)benzene;2-fluoro-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 158629586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).