2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde

C15H10F4O3 — CID 126636350

IUPAC2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1Oc1ccc(F)cc1CO
InChIInChI=1S/C15H10F4O3/c16-12-3-4-13(10(5-12)8-21)22-14-6-11(15(17,18)19)2-1-9(14)7-20/h1-7,21H,8H2
InChIKeyPNDCVTCDSKPQOJ-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.94
Rot. Bonds4

About 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde

2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde (PubChem CID 126636350) has the molecular formula C15H10F4O3 and a molecular weight of 314.23 g/mol. Its IUPAC name is 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde
PubChem CID126636350
Molecular FormulaC15H10F4O3
Molecular Weight314.23 g/mol
Exact Mass314.06
IUPAC Name2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(C(F)(F)F)cc1Oc1ccc(F)cc1CO
InChIInChI=1S/C15H10F4O3/c16-12-3-4-13(10(5-12)8-21)22-14-6-11(15(17,18)19)2-1-9(14)7-20/h1-7,21H,8H2
InChIKeyPNDCVTCDSKPQOJ-UHFFFAOYSA-N
XLogP3.94
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde (CID 126636350) is 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde is O=Cc1ccc(C(F)(F)F)cc1Oc1ccc(F)cc1CO.
What is the InChIKey of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde?
The InChIKey is PNDCVTCDSKPQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F4O3/c16-12-3-4-13(10(5-12)8-21)22-14-6-11(15(17,18)19)2-1-9(14)7-20/h1-7,21H,8H2.
What are the key properties of 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde?
2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde has a molecular weight of 314.23 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-2-(hydroxymethyl)phenoxy]-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 126636350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).