5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde

C17H16ClFO2 — CID 86718736

IUPAC5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C17H16ClFO2/c1-17(2,3)12-6-11(9-20)16(21)13(8-12)10-4-5-14(18)15(19)7-10/h4-9,21H,1-3H3
InChIKeyRRCTXAGXAGAHRH-UHFFFAOYSA-N
MW306.76 g/mol
LogP4.96
Rot. Bonds2

About 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde

5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde (PubChem CID 86718736) has the molecular formula C17H16ClFO2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde.

Molecular Properties

Compound Name5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde
PubChem CID86718736
Molecular FormulaC17H16ClFO2
Molecular Weight306.76 g/mol
Exact Mass306.08
IUPAC Name5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde
SMILESCC(C)(C)c1cc(C=O)c(O)c(-c2ccc(Cl)c(F)c2)c1
InChIInChI=1S/C17H16ClFO2/c1-17(2,3)12-6-11(9-20)16(21)13(8-12)10-4-5-14(18)15(19)7-10/h4-9,21H,1-3H3
InChIKeyRRCTXAGXAGAHRH-UHFFFAOYSA-N
XLogP4.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 54.96
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 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde?
The IUPAC name of 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde (CID 86718736) is 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde.
What is the SMILES notation for 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde?
The canonical SMILES for 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde is CC(C)(C)c1cc(C=O)c(O)c(-c2ccc(Cl)c(F)c2)c1.
What is the InChIKey of 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde?
The InChIKey is RRCTXAGXAGAHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFO2/c1-17(2,3)12-6-11(9-20)16(21)13(8-12)10-4-5-14(18)15(19)7-10/h4-9,21H,1-3H3.
What are the key properties of 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde?
5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde has a molecular weight of 306.76 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(4-chloro-3-fluorophenyl)-2-hydroxybenzaldehyde is sourced from PubChem (CID 86718736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).