1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine

C13H19ClFNO — CID 78924376

IUPAC1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
SMILESCCNC(CCCOC)c1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-3-16-13(5-4-8-17-2)11-7-6-10(14)9-12(11)15/h6-7,9,13,16H,3-5,8H2,1-2H3
InChIKeyQHLLNWSRBFYEQT-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.56
Rot. Bonds7

About 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine

1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine (PubChem CID 78924376) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine.

Molecular Properties

Compound Name1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
PubChem CID78924376
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine
SMILESCCNC(CCCOC)c1ccc(Cl)cc1F
InChIInChI=1S/C13H19ClFNO/c1-3-16-13(5-4-8-17-2)11-7-6-10(14)9-12(11)15/h6-7,9,13,16H,3-5,8H2,1-2H3
InChIKeyQHLLNWSRBFYEQT-UHFFFAOYSA-N
XLogP3.56
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine?
The IUPAC name of 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine (CID 78924376) is 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine.
What is the SMILES notation for 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine?
The canonical SMILES for 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine is CCNC(CCCOC)c1ccc(Cl)cc1F.
What is the InChIKey of 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine?
The InChIKey is QHLLNWSRBFYEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-3-16-13(5-4-8-17-2)11-7-6-10(14)9-12(11)15/h6-7,9,13,16H,3-5,8H2,1-2H3.
What are the key properties of 1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine?
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-methoxybutan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.56, 7 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)-N-ethyl-4-methoxybutan-1-amine is sourced from PubChem (CID 78924376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).