4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde

C10H5F5O3 — CID 171026121

IUPAC4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde
SMILESO=Cc1cc(OC(F)F)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C10H5F5O3/c11-9(12)18-8-2-6(4-17)5(3-16)1-7(8)10(13,14)15/h1-4,9H
InChIKeyQMEVCTBIMWOROT-UHFFFAOYSA-N
MW268.14 g/mol
LogP2.93
Rot. Bonds4

About 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde

4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde (PubChem CID 171026121) has the molecular formula C10H5F5O3 and a molecular weight of 268.14 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde
PubChem CID171026121
Molecular FormulaC10H5F5O3
Molecular Weight268.14 g/mol
Exact Mass268.02
IUPAC Name4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde
SMILESO=Cc1cc(OC(F)F)c(C(F)(F)F)cc1C=O
InChIInChI=1S/C10H5F5O3/c11-9(12)18-8-2-6(4-17)5(3-16)1-7(8)10(13,14)15/h1-4,9H
InChIKeyQMEVCTBIMWOROT-UHFFFAOYSA-N
XLogP2.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.14
LogP ≤ 52.93
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

4-(difluoromethoxy)-3-(trifluoromethyl)benzaldehyde
CID 63320783
2-(difluoromethoxy)-5-fluoroterephthalaldehyde
CID 171026427
2-(difluoromethoxy)-5-ethoxyterephthalaldehyde
CID 171026041
2-chloro-5-(difluoromethoxy)pyridine-4-carbaldehyde
CID 131167977
1-chloro-5-(difluoromethoxy)-2-methyl-4-(trifluoromethyl)benzene
CID 171004612
5-ethoxy-2-methoxy-4-(trifluoromethyl)benzaldehyde
CID 171417410
4-chloro-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171004500
1-(difluoromethoxy)-4-methyl-2-(trifluoromethyl)benzene
CID 118829512
2,4-bis(difluoromethoxy)benzaldehyde
CID 4218025
4-(difluoromethoxy)-3-(2,2,2-trifluoroethoxy)benzaldehyde
CID 19705430
2-[4-(difluoromethoxy)-2-formyl-5-methylphenyl]acetic acid
CID 171032111
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde?
The IUPAC name of 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde (CID 171026121) is 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde.
What is the SMILES notation for 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde?
The canonical SMILES for 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde is O=Cc1cc(OC(F)F)c(C(F)(F)F)cc1C=O.
What is the InChIKey of 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde?
The InChIKey is QMEVCTBIMWOROT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F5O3/c11-9(12)18-8-2-6(4-17)5(3-16)1-7(8)10(13,14)15/h1-4,9H.
What are the key properties of 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde?
4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde has a molecular weight of 268.14 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-(trifluoromethyl)phthalaldehyde is sourced from PubChem (CID 171026121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).