1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine

C11H11F2N — CID 114977890

IUPAC1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1c(F)ccc(C)c1F
InChIInChI=1S/C11H11F2N/c1-3-4-9(14)10-8(12)6-5-7(2)11(10)13/h1,5-6,9H,4,14H2,2H3
InChIKeyDPYOCZIZKAZZJH-UHFFFAOYSA-N
MW195.21 g/mol
LogP2.30
Rot. Bonds2

About 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine

1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine (PubChem CID 114977890) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine
PubChem CID114977890
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine
SMILESC#CCC(N)c1c(F)ccc(C)c1F
InChIInChI=1S/C11H11F2N/c1-3-4-9(14)10-8(12)6-5-7(2)11(10)13/h1,5-6,9H,4,14H2,2H3
InChIKeyDPYOCZIZKAZZJH-UHFFFAOYSA-N
XLogP2.30
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluoro-3-methylphenyl)ethane-1,2-diamine
CID 55272041
(2S)-2-amino-2-(2,6-difluoro-3-methylphenyl)ethanol;hydrochloride
CID 171209975
(1R)-1-(2,6-difluoro-3-methylphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209954
bis(2,6-difluoro-3-methylphenyl)methanamine
CID 105027229
1-(2,6-difluoro-3-methylphenyl)ethanamine
CID 55283283
1-(2,6-difluoro-3-methylphenyl)-2-(4-fluorophenyl)ethanamine
CID 82814538
(1S)-1-(2,6-difluoro-3-methylphenyl)pentane-1,5-diamine;hydrochloride
CID 171229550
1-(2,6-difluoro-3-methylphenyl)hexan-1-amine
CID 115837632
(3S)-3-amino-3-(2-chloro-6-fluoro-3-methylphenyl)propanenitrile;hydrochloride
CID 171260075
(1S)-1-(2,6-difluoro-3-methylphenyl)hexan-1-amine;hydrochloride
CID 171229559
1-(2,6-difluoro-3-methylphenyl)-2-phenoxyethanamine
CID 82822133
1-(2,6-difluoro-3-methylphenyl)-3-phenylpropan-1-amine
CID 82822872

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine?
The IUPAC name of 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine (CID 114977890) is 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine.
What is the SMILES notation for 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine?
The canonical SMILES for 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine is C#CCC(N)c1c(F)ccc(C)c1F.
What is the InChIKey of 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine?
The InChIKey is DPYOCZIZKAZZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-3-4-9(14)10-8(12)6-5-7(2)11(10)13/h1,5-6,9H,4,14H2,2H3.
What are the key properties of 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine?
1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine has a molecular weight of 195.21 g/mol, XLogP of 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-3-methylphenyl)but-3-yn-1-amine is sourced from PubChem (CID 114977890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).