3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde

C16H16FNO — CID 114067095

IUPAC3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde
SMILESCc1ccc(N(C)c2c(F)cccc2C=O)c(C)c1
InChIInChI=1S/C16H16FNO/c1-11-7-8-15(12(2)9-11)18(3)16-13(10-19)5-4-6-14(16)17/h4-10H,1-3H3
InChIKeyYOKHWZCRPLEYLQ-UHFFFAOYSA-N
MW257.31 g/mol
LogP4.02
Rot. Bonds3

About 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde

3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde (PubChem CID 114067095) has the molecular formula C16H16FNO and a molecular weight of 257.31 g/mol. Its IUPAC name is 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde.

Molecular Properties

Compound Name3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde
PubChem CID114067095
Molecular FormulaC16H16FNO
Molecular Weight257.31 g/mol
Exact Mass257.12
IUPAC Name3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde
SMILESCc1ccc(N(C)c2c(F)cccc2C=O)c(C)c1
InChIInChI=1S/C16H16FNO/c1-11-7-8-15(12(2)9-11)18(3)16-13(10-19)5-4-6-14(16)17/h4-10H,1-3H3
InChIKeyYOKHWZCRPLEYLQ-UHFFFAOYSA-N
XLogP4.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 54.02
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 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde?
The IUPAC name of 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde (CID 114067095) is 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde.
What is the SMILES notation for 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde?
The canonical SMILES for 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde is Cc1ccc(N(C)c2c(F)cccc2C=O)c(C)c1.
What is the InChIKey of 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde?
The InChIKey is YOKHWZCRPLEYLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO/c1-11-7-8-15(12(2)9-11)18(3)16-13(10-19)5-4-6-14(16)17/h4-10H,1-3H3.
What are the key properties of 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde?
3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde has a molecular weight of 257.31 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-(N,2,4-trimethylanilino)benzaldehyde is sourced from PubChem (CID 114067095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).