2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine

C12H15F2N — CID 102640414

IUPAC2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CN)Cc1cc(F)ccc1F
InChIInChI=1S/C12H15F2N/c1-3-12(2,8-15)7-9-6-10(13)4-5-11(9)14/h3-6H,1,7-8,15H2,2H3
InChIKeyRHCAONUHDURTMT-UHFFFAOYSA-N
MW211.25 g/mol
LogP2.66
Rot. Bonds4

About 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine

2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine (PubChem CID 102640414) has the molecular formula C12H15F2N and a molecular weight of 211.25 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine
PubChem CID102640414
Molecular FormulaC12H15F2N
Molecular Weight211.25 g/mol
Exact Mass211.12
IUPAC Name2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CN)Cc1cc(F)ccc1F
InChIInChI=1S/C12H15F2N/c1-3-12(2,8-15)7-9-6-10(13)4-5-11(9)14/h3-6H,1,7-8,15H2,2H3
InChIKeyRHCAONUHDURTMT-UHFFFAOYSA-N
XLogP2.66
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 52.66
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-[(4-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640274
2-[(2,5-difluorophenyl)methyl]-2-methylbutan-1-amine
CID 62724715
2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640347
2-[(2,4-difluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102640578
2-(3-bromo-2,2-dimethylpropyl)-1,4-difluorobenzene
CID 66047963
1-(2,5-difluorophenyl)-3-(4-fluorophenyl)-2-methylpropan-2-amine
CID 114833840
N-tert-butyl-2-[(5-fluoro-2-methylphenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641413
2-methyl-2-(naphthalen-1-ylmethyl)but-3-en-1-amine
CID 102640302
5-amino-1-(2,5-difluorophenyl)-2-(methoxymethyl)pentan-2-ol
CID 103391315
3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115134701
(2-ethenyl-5-fluorophenyl)methanamine
CID 59132022
2-methyl-2-[(2,4,6-trimethylphenyl)methyl]but-3-en-1-amine
CID 102640281

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine (CID 102640414) is 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine is C=CC(C)(CN)Cc1cc(F)ccc1F.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine?
The InChIKey is RHCAONUHDURTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2N/c1-3-12(2,8-15)7-9-6-10(13)4-5-11(9)14/h3-6H,1,7-8,15H2,2H3.
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine?
2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine has a molecular weight of 211.25 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102640414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).