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

C13H17ClFNO — CID 79337592

IUPAC3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
SMILESCOCCNCC(C)=Cc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO/c1-10(9-16-6-7-17-2)8-11-12(14)4-3-5-13(11)15/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyPHVMWUKEIXPALA-UHFFFAOYSA-N
MW257.74 g/mol
LogP3.12
Rot. Bonds6

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

3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine (PubChem CID 79337592) has the molecular formula C13H17ClFNO and a molecular weight of 257.74 g/mol. Its IUPAC name is 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
PubChem CID79337592
Molecular FormulaC13H17ClFNO
Molecular Weight257.74 g/mol
Exact Mass257.10
IUPAC Name3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
SMILESCOCCNCC(C)=Cc1c(F)cccc1Cl
InChIInChI=1S/C13H17ClFNO/c1-10(9-16-6-7-17-2)8-11-12(14)4-3-5-13(11)15/h3-5,8,16H,6-7,9H2,1-2H3
InChIKeyPHVMWUKEIXPALA-UHFFFAOYSA-N
XLogP3.12
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.74
LogP ≤ 53.12
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)-2-methylprop-2-en-1-amine?
The IUPAC name of 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine (CID 79337592) is 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine is COCCNCC(C)=Cc1c(F)cccc1Cl.
What is the InChIKey of 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
The InChIKey is PHVMWUKEIXPALA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO/c1-10(9-16-6-7-17-2)8-11-12(14)4-3-5-13(11)15/h3-5,8,16H,6-7,9H2,1-2H3.
What are the key properties of 3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine?
3-(2-chloro-6-fluorophenyl)-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine has a molecular weight of 257.74 g/mol, XLogP of 3.12, 6 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)-2-methylprop-2-en-1-amine is sourced from PubChem (CID 79337592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).