1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine

C13H18FN — CID 145479621

IUPAC1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine
SMILESCN.Cc1ccc(F)c(C#CC(C)C)c1
InChIInChI=1S/C12H13F.CH5N/c1-9(2)4-6-11-8-10(3)5-7-12(11)13;1-2/h5,7-9H,1-3H3;2H2,1H3
InChIKeyZHGLCPCIZOGWJR-UHFFFAOYSA-N
MW207.29 g/mol
LogP2.72
Rot. Bonds

About 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine

1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine (PubChem CID 145479621) has the molecular formula C13H18FN and a molecular weight of 207.29 g/mol. Its IUPAC name is 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine.

Molecular Properties

Compound Name1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine
PubChem CID145479621
Molecular FormulaC13H18FN
Molecular Weight207.29 g/mol
Exact Mass207.14
IUPAC Name1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine
SMILESCN.Cc1ccc(F)c(C#CC(C)C)c1
InChIInChI=1S/C12H13F.CH5N/c1-9(2)4-6-11-8-10(3)5-7-12(11)13;1-2/h5,7-9H,1-3H3;2H2,1H3
InChIKeyZHGLCPCIZOGWJR-UHFFFAOYSA-N
XLogP2.72
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 52.72
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

3-(2-fluoro-5-methylphenyl)prop-2-ynenitrile
CID 116791005
1,2-difluoro-4-methylbenzene;methanamine
CID 142872799
4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine
CID 114418928
(1R)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072341
(1S)-1-(2-fluoro-5-methylphenyl)ethanamine
CID 45072344
2-amino-2-(2-fluoro-4-methylphenyl)acetonitrile
CID 130060116
ethane;1-fluoro-2,4-dimethylbenzene
CID 123541236
2-fluoro-1,4-dimethylbenzene;methane
CID 157153921
(2-fluoro-5-methylphenyl) thiohypochlorite
CID 126731681
1-(2-fluoro-5-methylphenyl)-3,5-dimethylhexan-1-amine
CID 114201084
2-amino-3-(2-fluoro-5-methylphenyl)butanoic acid
CID 138535537
5-[2-(2-fluoro-4-methylphenyl)ethynyl]-1,2,3-trimethylbenzene
CID 20683361

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine?
The IUPAC name of 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine (CID 145479621) is 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine.
What is the SMILES notation for 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine?
The canonical SMILES for 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine is CN.Cc1ccc(F)c(C#CC(C)C)c1.
What is the InChIKey of 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine?
The InChIKey is ZHGLCPCIZOGWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F.CH5N/c1-9(2)4-6-11-8-10(3)5-7-12(11)13;1-2/h5,7-9H,1-3H3;2H2,1H3.
What are the key properties of 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine?
1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine has a molecular weight of 207.29 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine is sourced from PubChem (CID 145479621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).