3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine

C12H17ClFNO — CID 62604036

IUPAC3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNO/c1-16-9-8-15-7-3-4-10-11(13)5-2-6-12(10)14/h2,5-6,15H,3-4,7-9H2,1H3
InChIKeyMMZARWFLHYSION-UHFFFAOYSA-N
MW245.72 g/mol
LogP2.65
Rot. Bonds7

About 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine

3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine (PubChem CID 62604036) has the molecular formula C12H17ClFNO and a molecular weight of 245.72 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine
PubChem CID62604036
Molecular FormulaC12H17ClFNO
Molecular Weight245.72 g/mol
Exact Mass245.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine
SMILESCOCCNCCCc1c(F)cccc1Cl
InChIInChI=1S/C12H17ClFNO/c1-16-9-8-15-7-3-4-10-11(13)5-2-6-12(10)14/h2,5-6,15H,3-4,7-9H2,1H3
InChIKeyMMZARWFLHYSION-UHFFFAOYSA-N
XLogP2.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.72
LogP ≤ 52.65
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 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine (CID 62604036) is 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine is COCCNCCCc1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine?
The InChIKey is MMZARWFLHYSION-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClFNO/c1-16-9-8-15-7-3-4-10-11(13)5-2-6-12(10)14/h2,5-6,15H,3-4,7-9H2,1H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine?
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine has a molecular weight of 245.72 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)propan-1-amine is sourced from PubChem (CID 62604036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).