3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde

C12H10F6O3 — CID 102722538

IUPAC3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-20-9-3-2-7(5-19)4-8(9)6-21-10(11(13,14)15)12(16,17)18/h2-5,10H,6H2,1H3
InChIKeyICLUAYDMBJNCCP-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.52
Rot. Bonds5

About 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde (PubChem CID 102722538) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde.

Molecular Properties

Compound Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde
PubChem CID102722538
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Name3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde
SMILESCOc1ccc(C=O)cc1COC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-20-9-3-2-7(5-19)4-8(9)6-21-10(11(13,14)15)12(16,17)18/h2-5,10H,6H2,1H3
InChIKeyICLUAYDMBJNCCP-UHFFFAOYSA-N
XLogP3.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxyaniline
CID 102721686
4-methoxy-3-[[3-(trifluoromethyl)phenoxy]methyl]benzaldehyde
CID 842707
4-methoxy-3-[2-(2-methylpropoxy)ethoxymethyl]benzaldehyde
CID 106448329
3-[(2-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 818604
3-[(4-tert-butylphenoxy)methyl]-4-methoxybenzaldehyde
CID 673672
3-[(dimethylamino)methyl]-4-methoxybenzaldehyde
CID 3159838
3-[4-methoxy-3-(1,1,1-trifluoropropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 77102521
[5-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-2-methoxyphenyl]methanamine
CID 102721800
3-[(3-fluorophenoxy)methyl]-4-methoxybenzaldehyde
CID 3503454
3-(but-3-enoxymethyl)-4-methoxybenzaldehyde
CID 62031393
4-methoxy-3-(3-methylbutan-2-ylsulfanylmethyl)benzaldehyde
CID 103706200
4-methoxy-3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]benzaldehyde
CID 81057200

Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde?
The IUPAC name of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde (CID 102722538) is 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde.
What is the SMILES notation for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde?
The canonical SMILES for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde is COc1ccc(C=O)cc1COC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde?
The InChIKey is ICLUAYDMBJNCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3/c1-20-9-3-2-7(5-19)4-8(9)6-21-10(11(13,14)15)12(16,17)18/h2-5,10H,6H2,1H3.
What are the key properties of 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde?
3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde has a molecular weight of 316.20 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)-4-methoxybenzaldehyde is sourced from PubChem (CID 102722538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).