4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde

C22H19F3N2O2 — CID 88602369

IUPAC4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde
SMILESCc1cc(-c2cnc(N)c(OC(C)c3ccccc3C(F)(F)F)c2)ccc1C=O
InChIInChI=1S/C22H19F3N2O2/c1-13-9-15(7-8-16(13)12-28)17-10-20(21(26)27-11-17)29-14(2)18-5-3-4-6-19(18)22(23,24)25/h3-12,14H,1-2H3,(H2,26,27)
InChIKeyRLTMKSUJIYZENQ-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.61
Rot. Bonds5

About 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde

4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde (PubChem CID 88602369) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde.

Molecular Properties

Compound Name4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde
PubChem CID88602369
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde
SMILESCc1cc(-c2cnc(N)c(OC(C)c3ccccc3C(F)(F)F)c2)ccc1C=O
InChIInChI=1S/C22H19F3N2O2/c1-13-9-15(7-8-16(13)12-28)17-10-20(21(26)27-11-17)29-14(2)18-5-3-4-6-19(18)22(23,24)25/h3-12,14H,1-2H3,(H2,26,27)
InChIKeyRLTMKSUJIYZENQ-UHFFFAOYSA-N
XLogP5.61
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde?
The IUPAC name of 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde (CID 88602369) is 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde.
What is the SMILES notation for 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde?
The canonical SMILES for 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde is Cc1cc(-c2cnc(N)c(OC(C)c3ccccc3C(F)(F)F)c2)ccc1C=O.
What is the InChIKey of 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde?
The InChIKey is RLTMKSUJIYZENQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c1-13-9-15(7-8-16(13)12-28)17-10-20(21(26)27-11-17)29-14(2)18-5-3-4-6-19(18)22(23,24)25/h3-12,14H,1-2H3,(H2,26,27).
What are the key properties of 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde?
4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde has a molecular weight of 400.40 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-[1-[2-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylbenzaldehyde is sourced from PubChem (CID 88602369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).