3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine

C12H13F2N — CID 107513990

IUPAC3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine
SMILESCCNCC#Cc1ccc(C)c(F)c1F
InChIInChI=1S/C12H13F2N/c1-3-15-8-4-5-10-7-6-9(2)11(13)12(10)14/h6-7,15H,3,8H2,1-2H3
InChIKeyIZXNTFQIZVJOGK-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.23
Rot. Bonds2

About 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine

3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine (PubChem CID 107513990) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine
PubChem CID107513990
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC Name3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine
SMILESCCNCC#Cc1ccc(C)c(F)c1F
InChIInChI=1S/C12H13F2N/c1-3-15-8-4-5-10-7-6-9(2)11(13)12(10)14/h6-7,15H,3,8H2,1-2H3
InChIKeyIZXNTFQIZVJOGK-UHFFFAOYSA-N
XLogP2.23
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine?
The IUPAC name of 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine (CID 107513990) is 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine?
The canonical SMILES for 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine is CCNCC#Cc1ccc(C)c(F)c1F.
What is the InChIKey of 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine?
The InChIKey is IZXNTFQIZVJOGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-3-15-8-4-5-10-7-6-9(2)11(13)12(10)14/h6-7,15H,3,8H2,1-2H3.
What are the key properties of 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine?
3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine has a molecular weight of 209.24 g/mol, XLogP of 2.23, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-difluoro-4-methylphenyl)-N-ethylprop-2-yn-1-amine is sourced from PubChem (CID 107513990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).