N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline

C13H20FNO2 — CID 20552327

IUPACN-(1,1-diethoxypropan-2-yl)-4-fluoroaniline
SMILESCCOC(OCC)C(C)Nc1ccc(F)cc1
InChIInChI=1S/C13H20FNO2/c1-4-16-13(17-5-2)10(3)15-12-8-6-11(14)7-9-12/h6-10,13,15H,4-5H2,1-3H3
InChIKeyDLSLBEXLYXQNCO-UHFFFAOYSA-N
MW241.31 g/mol
LogP3.03
Rot. Bonds7

About N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline

N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline (PubChem CID 20552327) has the molecular formula C13H20FNO2 and a molecular weight of 241.31 g/mol. Its IUPAC name is N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline.

Molecular Properties

Compound NameN-(1,1-diethoxypropan-2-yl)-4-fluoroaniline
PubChem CID20552327
Molecular FormulaC13H20FNO2
Molecular Weight241.31 g/mol
Exact Mass241.15
IUPAC NameN-(1,1-diethoxypropan-2-yl)-4-fluoroaniline
SMILESCCOC(OCC)C(C)Nc1ccc(F)cc1
InChIInChI=1S/C13H20FNO2/c1-4-16-13(17-5-2)10(3)15-12-8-6-11(14)7-9-12/h6-10,13,15H,4-5H2,1-3H3
InChIKeyDLSLBEXLYXQNCO-UHFFFAOYSA-N
XLogP3.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline?
The IUPAC name of N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline (CID 20552327) is N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline.
What is the SMILES notation for N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline?
The canonical SMILES for N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline is CCOC(OCC)C(C)Nc1ccc(F)cc1.
What is the InChIKey of N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline?
The InChIKey is DLSLBEXLYXQNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FNO2/c1-4-16-13(17-5-2)10(3)15-12-8-6-11(14)7-9-12/h6-10,13,15H,4-5H2,1-3H3.
What are the key properties of N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline?
N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline has a molecular weight of 241.31 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-diethoxypropan-2-yl)-4-fluoroaniline is sourced from PubChem (CID 20552327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).