2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine

C13H17F2N — CID 102640578

IUPAC2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1ccc(F)cc1F
InChIInChI=1S/C13H17F2N/c1-4-13(2,9-16-3)8-10-5-6-11(14)7-12(10)15/h4-7,16H,1,8-9H2,2-3H3
InChIKeyLRURMMAZBMGNKD-UHFFFAOYSA-N
MW225.28 g/mol
LogP2.92
Rot. Bonds5

About 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine

2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine (PubChem CID 102640578) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
PubChem CID102640578
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
SMILESC=CC(C)(CNC)Cc1ccc(F)cc1F
InChIInChI=1S/C13H17F2N/c1-4-13(2,9-16-3)8-10-5-6-11(14)7-12(10)15/h4-7,16H,1,8-9H2,2-3H3
InChIKeyLRURMMAZBMGNKD-UHFFFAOYSA-N
XLogP2.92
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 52.92
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

2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102859320
N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641413
2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640414
2-[(2-bromo-5-methoxyphenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640559
1-(3-bromo-2,2-dimethylpropyl)-2,4-difluorobenzene
CID 66048183
2-[(4-bromophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640528
2-[(2,4-dichlorophenyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine
CID 102640971
2-(2,4-difluorophenyl)-2-fluoro-N-methylpropan-1-amine
CID 105425208
2-[(3-chlorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640481
2,4-difluoro-1-(2,2,2-trimethoxyethyl)benzene
CID 64561411
2-[(2,4-difluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899612
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641300

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine (CID 102640578) is 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine is C=CC(C)(CNC)Cc1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
The InChIKey is LRURMMAZBMGNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c1-4-13(2,9-16-3)8-10-5-6-11(14)7-12(10)15/h4-7,16H,1,8-9H2,2-3H3.
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine?
2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine has a molecular weight of 225.28 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine is sourced from PubChem (CID 102640578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).