3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine

C7H15ClFNO — CID 106242772

IUPAC3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCCF
InChIInChI=1S/C7H15ClFNO/c1-11-6-7(8)2-4-10-5-3-9/h7,10H,2-6H2,1H3
InChIKeyUSPFCDLUUXJYSH-UHFFFAOYSA-N
MW183.65 g/mol
LogP1.19
Rot. Bonds7

About 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine

3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine (PubChem CID 106242772) has the molecular formula C7H15ClFNO and a molecular weight of 183.65 g/mol. Its IUPAC name is 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine.

Molecular Properties

Compound Name3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine
PubChem CID106242772
Molecular FormulaC7H15ClFNO
Molecular Weight183.65 g/mol
Exact Mass183.08
IUPAC Name3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine
SMILESCOCC(Cl)CCNCCF
InChIInChI=1S/C7H15ClFNO/c1-11-6-7(8)2-4-10-5-3-9/h7,10H,2-6H2,1H3
InChIKeyUSPFCDLUUXJYSH-UHFFFAOYSA-N
XLogP1.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.65
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine?
The IUPAC name of 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine (CID 106242772) is 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine.
What is the SMILES notation for 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine?
The canonical SMILES for 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine is COCC(Cl)CCNCCF.
What is the InChIKey of 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine?
The InChIKey is USPFCDLUUXJYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15ClFNO/c1-11-6-7(8)2-4-10-5-3-9/h7,10H,2-6H2,1H3.
What are the key properties of 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine?
3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine has a molecular weight of 183.65 g/mol, XLogP of 1.19, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-fluoroethyl)-4-methoxybutan-1-amine is sourced from PubChem (CID 106242772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).