2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde

C10H6F6O2 — CID 134640560

IUPAC2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde
SMILESCOc1c(C=O)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H6F6O2/c1-18-8-5(4-17)2-3-6(9(11,12)13)7(8)10(14,15)16/h2-4H,1H3
InChIKeyXZBRSCUPKYPYIS-UHFFFAOYSA-N
MW272.14 g/mol
LogP3.55
Rot. Bonds2

About 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde

2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde (PubChem CID 134640560) has the molecular formula C10H6F6O2 and a molecular weight of 272.14 g/mol. Its IUPAC name is 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde
PubChem CID134640560
Molecular FormulaC10H6F6O2
Molecular Weight272.14 g/mol
Exact Mass272.03
IUPAC Name2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde
SMILESCOc1c(C=O)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H6F6O2/c1-18-8-5(4-17)2-3-6(9(11,12)13)7(8)10(14,15)16/h2-4H,1H3
InChIKeyXZBRSCUPKYPYIS-UHFFFAOYSA-N
XLogP3.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.14
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde (CID 134640560) is 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde is COc1c(C=O)ccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde?
The InChIKey is XZBRSCUPKYPYIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F6O2/c1-18-8-5(4-17)2-3-6(9(11,12)13)7(8)10(14,15)16/h2-4H,1H3.
What are the key properties of 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde?
2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde has a molecular weight of 272.14 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3,4-bis(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 134640560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).