4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine

C13H19ClFNO — CID 64503054

IUPAC4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-17-9-8-16-7-3-2-4-11-5-6-12(15)10-13(11)14/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyDTYBCLUNXUEIAV-UHFFFAOYSA-N
MW259.75 g/mol
LogP3.04
Rot. Bonds8

About 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine

4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine (PubChem CID 64503054) has the molecular formula C13H19ClFNO and a molecular weight of 259.75 g/mol. Its IUPAC name is 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine.

Molecular Properties

Compound Name4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
PubChem CID64503054
Molecular FormulaC13H19ClFNO
Molecular Weight259.75 g/mol
Exact Mass259.11
IUPAC Name4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine
SMILESCOCCNCCCCc1ccc(F)cc1Cl
InChIInChI=1S/C13H19ClFNO/c1-17-9-8-16-7-3-2-4-11-5-6-12(15)10-13(11)14/h5-6,10,16H,2-4,7-9H2,1H3
InChIKeyDTYBCLUNXUEIAV-UHFFFAOYSA-N
XLogP3.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.75
LogP ≤ 53.04
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 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
The IUPAC name of 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine (CID 64503054) is 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine.
What is the SMILES notation for 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
The canonical SMILES for 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine is COCCNCCCCc1ccc(F)cc1Cl.
What is the InChIKey of 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
The InChIKey is DTYBCLUNXUEIAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFNO/c1-17-9-8-16-7-3-2-4-11-5-6-12(15)10-13(11)14/h5-6,10,16H,2-4,7-9H2,1H3.
What are the key properties of 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine?
4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine has a molecular weight of 259.75 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-fluorophenyl)-N-(2-methoxyethyl)butan-1-amine is sourced from PubChem (CID 64503054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).