2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine

C12H15ClFN — CID 102640347

IUPAC2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CN)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFN/c1-3-12(2,8-15)7-9-5-4-6-10(14)11(9)13/h3-6H,1,7-8,15H2,2H3
InChIKeyPDJAVHVGJWZDJJ-UHFFFAOYSA-N
MW227.71 g/mol
LogP3.17
Rot. Bonds4

About 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine

2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine (PubChem CID 102640347) has the molecular formula C12H15ClFN and a molecular weight of 227.71 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
PubChem CID102640347
Molecular FormulaC12H15ClFN
Molecular Weight227.71 g/mol
Exact Mass227.09
IUPAC Name2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CN)Cc1cccc(F)c1Cl
InChIInChI=1S/C12H15ClFN/c1-3-12(2,8-15)7-9-5-4-6-10(14)11(9)13/h3-6H,1,7-8,15H2,2H3
InChIKeyPDJAVHVGJWZDJJ-UHFFFAOYSA-N
XLogP3.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.71
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641353
2-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640860
2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
CID 102641690
2-methyl-2-(naphthalen-1-ylmethyl)but-3-en-1-amine
CID 102640302
2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640414
2-[(4-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640274
4-[(2-chloro-3-fluorophenyl)methyl]-4-fluoro-5-methoxypentan-1-amine
CID 103392697
1-amino-3-(2-chloro-3-fluorophenyl)-2-cyclopropylpropan-2-ol
CID 112653170
1-(2-chloro-3-fluorophenyl)-2-cyclopropylpropan-2-ol
CID 112652956
2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102859320
2-(2-bromophenyl)-1-(2-chloro-3-fluorophenyl)propan-2-amine
CID 112653207
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine (CID 102640347) is 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine is C=CC(C)(CN)Cc1cccc(F)c1Cl.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine?
The InChIKey is PDJAVHVGJWZDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN/c1-3-12(2,8-15)7-9-5-4-6-10(14)11(9)13/h3-6H,1,7-8,15H2,2H3.
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine?
2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine has a molecular weight of 227.71 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102640347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).