4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde

C15H13F2NO2 — CID 176960016

IUPAC4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde
SMILESCOc1c(F)c(C=O)cc(F)c1NCc1ccccc1
InChIInChI=1S/C15H13F2NO2/c1-20-15-13(17)11(9-19)7-12(16)14(15)18-8-10-5-3-2-4-6-10/h2-7,9,18H,8H2,1H3
InChIKeyJYEFFWRRKNTQNW-UHFFFAOYSA-N
MW277.27 g/mol
LogP3.40
Rot. Bonds5

About 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde

4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde (PubChem CID 176960016) has the molecular formula C15H13F2NO2 and a molecular weight of 277.27 g/mol. Its IUPAC name is 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde
PubChem CID176960016
Molecular FormulaC15H13F2NO2
Molecular Weight277.27 g/mol
Exact Mass277.09
IUPAC Name4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde
SMILESCOc1c(F)c(C=O)cc(F)c1NCc1ccccc1
InChIInChI=1S/C15H13F2NO2/c1-20-15-13(17)11(9-19)7-12(16)14(15)18-8-10-5-3-2-4-6-10/h2-7,9,18H,8H2,1H3
InChIKeyJYEFFWRRKNTQNW-UHFFFAOYSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.27
LogP ≤ 53.40
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 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde?
The IUPAC name of 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde (CID 176960016) is 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde?
The canonical SMILES for 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde is COc1c(F)c(C=O)cc(F)c1NCc1ccccc1.
What is the InChIKey of 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde?
The InChIKey is JYEFFWRRKNTQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO2/c1-20-15-13(17)11(9-19)7-12(16)14(15)18-8-10-5-3-2-4-6-10/h2-7,9,18H,8H2,1H3.
What are the key properties of 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde?
4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde has a molecular weight of 277.27 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-2,5-difluoro-3-methoxybenzaldehyde is sourced from PubChem (CID 176960016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).