3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde

C16H16FNO2 — CID 106529226

IUPAC3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)cc(N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C16H16FNO2/c17-15-8-14(12-20)9-16(10-15)18(6-7-19)11-13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2
InChIKeyJQRTXAYVLHWHCN-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.64
Rot. Bonds6

About 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde

3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde (PubChem CID 106529226) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde
PubChem CID106529226
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde
SMILESO=Cc1cc(F)cc(N(CCO)Cc2ccccc2)c1
InChIInChI=1S/C16H16FNO2/c17-15-8-14(12-20)9-16(10-15)18(6-7-19)11-13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2
InChIKeyJQRTXAYVLHWHCN-UHFFFAOYSA-N
XLogP2.64
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.64
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 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde?
The IUPAC name of 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde (CID 106529226) is 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde.
What is the SMILES notation for 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde?
The canonical SMILES for 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde is O=Cc1cc(F)cc(N(CCO)Cc2ccccc2)c1.
What is the InChIKey of 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde?
The InChIKey is JQRTXAYVLHWHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-15-8-14(12-20)9-16(10-15)18(6-7-19)11-13-4-2-1-3-5-13/h1-5,8-10,12,19H,6-7,11H2.
What are the key properties of 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde?
3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde has a molecular weight of 273.31 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-hydroxyethyl)amino]-5-fluorobenzaldehyde is sourced from PubChem (CID 106529226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).