2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine

C13H17ClFN — CID 102859320

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFN/c1-4-13(2,9-16-3)8-10-6-5-7-11(14)12(10)15/h4-7,16H,1,8-9H2,2-3H3
InChIKeyACZLJDJORDNGHH-UHFFFAOYSA-N
MW241.74 g/mol
LogP3.43
Rot. Bonds5

About 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine

2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine (PubChem CID 102859320) has the molecular formula C13H17ClFN and a molecular weight of 241.74 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
PubChem CID102859320
Molecular FormulaC13H17ClFN
Molecular Weight241.74 g/mol
Exact Mass241.10
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1cccc(Cl)c1F
InChIInChI=1S/C13H17ClFN/c1-4-13(2,9-16-3)8-10-6-5-7-11(14)12(10)15/h4-7,16H,1,8-9H2,2-3H3
InChIKeyACZLJDJORDNGHH-UHFFFAOYSA-N
XLogP3.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.74
LogP ≤ 53.43
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-[(3-chloro-2-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102859330
2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102859325
2-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640860
N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641353
N-tert-butyl-2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 107309854
2-[(2-chloro-3-fluorophenyl)methyl]-N-(2-methoxyethyl)-2-methylbut-3-en-1-amine
CID 102641690
2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640578
2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640481
N-tert-butyl-2-[(2-fluoro-3-methoxyphenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641411
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
4-(3-chloro-2-fluorophenyl)-3,3-dimethyl-N-propan-2-ylbutan-1-amine
CID 102864418
2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640347

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine (CID 102859320) is 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine is C=CC(C)(CNC)Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The InChIKey is ACZLJDJORDNGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN/c1-4-13(2,9-16-3)8-10-6-5-7-11(14)12(10)15/h4-7,16H,1,8-9H2,2-3H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine has a molecular weight of 241.74 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine is sourced from PubChem (CID 102859320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).