1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine

C13H19ClFNO — CID 103028731

IUPAC1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)(C)OC)c1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-13(2,17-4)8-12(16-3)10-6-5-9(14)7-11(10)15/h5-7,12,16H,8H2,1-4H3
InChIKeyAPRWASYMZGJBNE-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.55
Rot. Bonds5

About 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine

1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine (PubChem CID 103028731) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine
PubChem CID103028731
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine
SMILESCNC(CC(C)(C)OC)c1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-13(2,17-4)8-12(16-3)10-6-5-9(14)7-11(10)15/h5-7,12,16H,8H2,1-4H3
InChIKeyAPRWASYMZGJBNE-UHFFFAOYSA-N
XLogP3.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine (CID 103028731) is 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine is CNC(CC(C)(C)OC)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine?
The InChIKey is APRWASYMZGJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-13(2,17-4)8-12(16-3)10-6-5-9(14)7-11(10)15/h5-7,12,16H,8H2,1-4H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine?
1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-fluorophenyl)-3-methoxy-N,3-dimethylbutan-1-amine is sourced from PubChem (CID 103028731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).