3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde

C19H16F6O2 — CID 86718721

IUPAC3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C19H16F6O2/c1-17(2,3)12-6-10(9-26)16(27)14(7-12)13-5-4-11(18(20,21)22)8-15(13)19(23,24)25/h4-9,27H,1-3H3
InChIKeyLXTSGXCCMGOKTI-UHFFFAOYSA-N
MW390.32 g/mol
LogP6.21
Rot. Bonds2

About 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde

3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde (PubChem CID 86718721) has the molecular formula C19H16F6O2 and a molecular weight of 390.32 g/mol. Its IUPAC name is 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde
PubChem CID86718721
Molecular FormulaC19H16F6O2
Molecular Weight390.32 g/mol
Exact Mass390.11
IUPAC Name3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1
InChIInChI=1S/C19H16F6O2/c1-17(2,3)12-6-10(9-26)16(27)14(7-12)13-5-4-11(18(20,21)22)8-15(13)19(23,24)25/h4-9,27H,1-3H3
InChIKeyLXTSGXCCMGOKTI-UHFFFAOYSA-N
XLogP6.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.32
LogP ≤ 56.21
H-Bond Donors ≤ 51
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 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde?
The IUPAC name of 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde (CID 86718721) is 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde.
What is the SMILES notation for 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde?
The canonical SMILES for 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde is CC(C)(C)c1cc(C=O)c(O)c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)c1.
What is the InChIKey of 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde?
The InChIKey is LXTSGXCCMGOKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6O2/c1-17(2,3)12-6-10(9-26)16(27)14(7-12)13-5-4-11(18(20,21)22)8-15(13)19(23,24)25/h4-9,27H,1-3H3.
What are the key properties of 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde?
3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde has a molecular weight of 390.32 g/mol, XLogP of 6.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-bis(trifluoromethyl)phenyl]-5-tert-butyl-2-hydroxybenzaldehyde is sourced from PubChem (CID 86718721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).