4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine

C11H11F2N — CID 114418928

IUPAC4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine
SMILESCc1cc(F)c(C#CC(C)N)cc1F
InChIInChI=1S/C11H11F2N/c1-7-5-11(13)9(6-10(7)12)4-3-8(2)14/h5-6,8H,14H2,1-2H3
InChIKeyOFSGYMANVAPRLB-UHFFFAOYSA-N
MW195.21 g/mol
LogP1.97
Rot. Bonds

About 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine

4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine (PubChem CID 114418928) has the molecular formula C11H11F2N and a molecular weight of 195.21 g/mol. Its IUPAC name is 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine.

Molecular Properties

Compound Name4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine
PubChem CID114418928
Molecular FormulaC11H11F2N
Molecular Weight195.21 g/mol
Exact Mass195.09
IUPAC Name4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine
SMILESCc1cc(F)c(C#CC(C)N)cc1F
InChIInChI=1S/C11H11F2N/c1-7-5-11(13)9(6-10(7)12)4-3-8(2)14/h5-6,8H,14H2,1-2H3
InChIKeyOFSGYMANVAPRLB-UHFFFAOYSA-N
XLogP1.97
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.21
LogP ≤ 51.97
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

ethane;1-ethynyl-2,5-difluoro-4-methylbenzene
CID 143826354
1-fluoro-4-methyl-2-(3-methylbut-1-ynyl)benzene;methanamine
CID 145479621
4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290
1,4-difluoro-2-methyl-5-(2-methylpropyl)benzene
CID 134572668
1-(2,4-difluoro-5-methylphenyl)-3-methylbutan-1-amine
CID 79724390
1-(4-fluoro-2,5-dimethylphenyl)propan-1-amine
CID 131007811
1-fluoro-2,4-dimethyl-5-(2-methylpropyl)benzene
CID 160613848
(1S)-1-(4-fluoro-3-methylphenyl)ethanamine
CID 45072346
4-fluoro-5-methyl-2-propan-2-ylaniline
CID 126643926
4-(4-fluoro-3-methylphenyl)but-3-yn-2-ol
CID 130055776
2-[2,4-difluoro-5-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 102134851
3-(5-amino-2-fluoro-4-methylphenyl)prop-2-yne-1-thiol
CID 169486528

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine?
The IUPAC name of 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine (CID 114418928) is 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine.
What is the SMILES notation for 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine?
The canonical SMILES for 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine is Cc1cc(F)c(C#CC(C)N)cc1F.
What is the InChIKey of 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine?
The InChIKey is OFSGYMANVAPRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2N/c1-7-5-11(13)9(6-10(7)12)4-3-8(2)14/h5-6,8H,14H2,1-2H3.
What are the key properties of 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine?
4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine has a molecular weight of 195.21 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluoro-4-methylphenyl)but-3-yn-2-amine is sourced from PubChem (CID 114418928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).