3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine

C14H21ClFNO2 — CID 103040261

IUPAC3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine
SMILESCCOC(OCC)C(Cc1ccc(F)c(Cl)c1)NC
InChIInChI=1S/C14H21ClFNO2/c1-4-18-14(19-5-2)13(17-3)9-10-6-7-12(16)11(15)8-10/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeyWQWBYQZLOGVKEY-UHFFFAOYSA-N
MW289.78 g/mol
LogP3.01
Rot. Bonds8

About 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine

3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine (PubChem CID 103040261) has the molecular formula C14H21ClFNO2 and a molecular weight of 289.78 g/mol. Its IUPAC name is 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine.

Molecular Properties

Compound Name3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine
PubChem CID103040261
Molecular FormulaC14H21ClFNO2
Molecular Weight289.78 g/mol
Exact Mass289.12
IUPAC Name3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine
SMILESCCOC(OCC)C(Cc1ccc(F)c(Cl)c1)NC
InChIInChI=1S/C14H21ClFNO2/c1-4-18-14(19-5-2)13(17-3)9-10-6-7-12(16)11(15)8-10/h6-8,13-14,17H,4-5,9H2,1-3H3
InChIKeyWQWBYQZLOGVKEY-UHFFFAOYSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.78
LogP ≤ 53.01
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

1-(3-chloro-4-fluorophenyl)-3-ethoxy-N-ethyl-4-methylpentan-2-amine
CID 103040493
1-(3-chloro-4-fluorophenyl)-N-methylpentan-2-amine
CID 103039854
2-(3-chloro-4-fluorophenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 103039760
3-(4-chlorophenyl)-1,1-diethoxy-N-ethylpropan-2-amine
CID 79496291
1-(3-chloro-4-fluorophenyl)-3-methyl-N-propylbutan-2-amine
CID 103039834
1-(3-chloro-4-fluorophenyl)-N-methyl-3-methylsulfanylpropan-2-amine
CID 103039975
3-(3-chloro-4-fluorophenyl)-1-cyclopropyl-1-ethoxypropan-2-amine
CID 103040498
1-(3-chloro-4-fluorophenyl)butan-2-amine
CID 79020957
1-(3-chlorophenyl)-3-ethoxy-N-methylbutan-2-amine
CID 64533188
1-(3-chloro-4-fluorophenyl)propan-2-amine
CID 55254568
N-[(3-chloro-4-fluorophenyl)methyl]-3-methylpentan-2-amine
CID 62538419
1-(3-chloro-4-fluorophenyl)-N-methyl-4-methylsulfanylbutan-2-amine
CID 103043196

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine?
The IUPAC name of 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine (CID 103040261) is 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine.
What is the SMILES notation for 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine?
The canonical SMILES for 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine is CCOC(OCC)C(Cc1ccc(F)c(Cl)c1)NC.
What is the InChIKey of 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine?
The InChIKey is WQWBYQZLOGVKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClFNO2/c1-4-18-14(19-5-2)13(17-3)9-10-6-7-12(16)11(15)8-10/h6-8,13-14,17H,4-5,9H2,1-3H3.
What are the key properties of 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine?
3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine has a molecular weight of 289.78 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-fluorophenyl)-1,1-diethoxy-N-methylpropan-2-amine is sourced from PubChem (CID 103040261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).