3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine

C13H19ClFNO2 — CID 102619111

IUPAC3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H19ClFNO2/c1-3-17-13(18-4-2)12(16)8-9-7-10(15)5-6-11(9)14/h5-7,12-13H,3-4,8,16H2,1-2H3
InChIKeyMQDIAXONWZPKSL-UHFFFAOYSA-N
MW275.75 g/mol
LogP2.75
Rot. Bonds7

About 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine

3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine (PubChem CID 102619111) has the molecular formula C13H19ClFNO2 and a molecular weight of 275.75 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine
PubChem CID102619111
Molecular FormulaC13H19ClFNO2
Molecular Weight275.75 g/mol
Exact Mass275.11
IUPAC Name3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine
SMILESCCOC(OCC)C(N)Cc1cc(F)ccc1Cl
InChIInChI=1S/C13H19ClFNO2/c1-3-17-13(18-4-2)12(16)8-9-7-10(15)5-6-11(9)14/h5-7,12-13H,3-4,8,16H2,1-2H3
InChIKeyMQDIAXONWZPKSL-UHFFFAOYSA-N
XLogP2.75
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.75
LogP ≤ 52.75
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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Related Compounds

3-(2,5-difluorophenyl)-1,1-diethoxypropan-2-amine
CID 79495766
3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine
CID 79496447
1-(2-chloro-5-fluorophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 102619367
1-(2-chloro-5-fluorophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-amine
CID 103312379
3-[(2-chloro-5-fluorophenyl)methyl]-4-methylpentan-2-amine
CID 102616760
3-(2-chloro-5-fluorophenyl)-1-cyclopropyl-1-ethoxy-N-ethylpropan-2-amine
CID 102619358
3-(2-chloro-4-fluorophenyl)-1-cyclohexyl-1-ethoxypropan-2-amine
CID 116772044
3-(2-chloro-5-fluorophenyl)-1-ethoxy-1-phenylpropan-2-ol
CID 102618300
2-(2-chloro-5-fluorophenyl)-1-(3,4,5-trifluorophenyl)ethanamine
CID 102618763
1-(2-chloro-5-fluorophenyl)-3-(3-chlorophenoxy)butan-2-amine
CID 102622785
3-ethoxy-1-(5-fluoro-2-methylphenyl)pentan-2-amine
CID 105374355
[1-(2-chloro-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-yl]hydrazine
CID 102623584

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine?
The IUPAC name of 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine (CID 102619111) is 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine.
What is the SMILES notation for 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine?
The canonical SMILES for 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine is CCOC(OCC)C(N)Cc1cc(F)ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine?
The InChIKey is MQDIAXONWZPKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO2/c1-3-17-13(18-4-2)12(16)8-9-7-10(15)5-6-11(9)14/h5-7,12-13H,3-4,8,16H2,1-2H3.
What are the key properties of 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine?
3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine has a molecular weight of 275.75 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)-1,1-diethoxypropan-2-amine is sourced from PubChem (CID 102619111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).