2-(difluoromethoxy)-3-methoxyterephthalaldehyde

C10H8F2O4 — CID 171027843

IUPAC2-(difluoromethoxy)-3-methoxyterephthalaldehyde
SMILESCOc1c(C=O)ccc(C=O)c1OC(F)F
InChIInChI=1S/C10H8F2O4/c1-15-8-6(4-13)2-3-7(5-14)9(8)16-10(11)12/h2-5,10H,1H3
InChIKeyCXDMJBJOAAZTKF-UHFFFAOYSA-N
MW230.17 g/mol
LogP1.92
Rot. Bonds5

About 2-(difluoromethoxy)-3-methoxyterephthalaldehyde

2-(difluoromethoxy)-3-methoxyterephthalaldehyde (PubChem CID 171027843) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-methoxyterephthalaldehyde.

Molecular Properties

Compound Name2-(difluoromethoxy)-3-methoxyterephthalaldehyde
PubChem CID171027843
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name2-(difluoromethoxy)-3-methoxyterephthalaldehyde
SMILESCOc1c(C=O)ccc(C=O)c1OC(F)F
InChIInChI=1S/C10H8F2O4/c1-15-8-6(4-13)2-3-7(5-14)9(8)16-10(11)12/h2-5,10H,1H3
InChIKeyCXDMJBJOAAZTKF-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid
CID 171026572
3-chloro-2-(difluoromethoxy)benzaldehyde
CID 112611467
2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
CID 171026428
4-(difluoromethoxy)-5-methylbenzene-1,3-dicarbaldehyde
CID 171027705
2-(difluoromethoxy)-5-fluoro-3-methylbenzaldehyde
CID 131378836
2,4-dimethoxybenzene-1,3-dicarbaldehyde
CID 11615337
2-amino-2-(4-formyl-2,3-dimethoxyphenyl)acetic acid
CID 117350252
2-(difluoromethoxy)-3-fluoro-6-formylbenzonitrile
CID 131291335
N-(4-formyl-2,3-dimethoxyphenyl)acetamide
CID 84788904
4-(2-aminoethyl)-2,3-dimethoxybenzaldehyde
CID 117298510
2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde
CID 134640560
4-bromo-2-methoxybenzene-1,3-dicarbaldehyde
CID 171003528

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-3-methoxyterephthalaldehyde?
The IUPAC name of 2-(difluoromethoxy)-3-methoxyterephthalaldehyde (CID 171027843) is 2-(difluoromethoxy)-3-methoxyterephthalaldehyde.
What is the SMILES notation for 2-(difluoromethoxy)-3-methoxyterephthalaldehyde?
The canonical SMILES for 2-(difluoromethoxy)-3-methoxyterephthalaldehyde is COc1c(C=O)ccc(C=O)c1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-3-methoxyterephthalaldehyde?
The InChIKey is CXDMJBJOAAZTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c1-15-8-6(4-13)2-3-7(5-14)9(8)16-10(11)12/h2-5,10H,1H3.
What are the key properties of 2-(difluoromethoxy)-3-methoxyterephthalaldehyde?
2-(difluoromethoxy)-3-methoxyterephthalaldehyde has a molecular weight of 230.17 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-3-methoxyterephthalaldehyde is sourced from PubChem (CID 171027843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).