1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine

C11H13ClFN — CID 114885927

IUPAC1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1cc(Cl)ccc1F
InChIInChI=1S/C11H13ClFN/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6,11H,14H2,1-2H3
InChIKeyFWXYTOWZADDLRG-UHFFFAOYSA-N
MW213.68 g/mol
LogP3.45
Rot. Bonds2

About 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine

1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine (PubChem CID 114885927) has the molecular formula C11H13ClFN and a molecular weight of 213.68 g/mol. Its IUPAC name is 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine.

Molecular Properties

Compound Name1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine
PubChem CID114885927
Molecular FormulaC11H13ClFN
Molecular Weight213.68 g/mol
Exact Mass213.07
IUPAC Name1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine
SMILESCC(C)=CC(N)c1cc(Cl)ccc1F
InChIInChI=1S/C11H13ClFN/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6,11H,14H2,1-2H3
InChIKeyFWXYTOWZADDLRG-UHFFFAOYSA-N
XLogP3.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.68
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine?
The IUPAC name of 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine (CID 114885927) is 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine.
What is the SMILES notation for 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine?
The canonical SMILES for 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine is CC(C)=CC(N)c1cc(Cl)ccc1F.
What is the InChIKey of 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine?
The InChIKey is FWXYTOWZADDLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClFN/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6,11H,14H2,1-2H3.
What are the key properties of 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine?
1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine has a molecular weight of 213.68 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-amine is sourced from PubChem (CID 114885927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).