1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine

C13H15F2N — CID 115819469

IUPAC1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine
SMILESCC#CCC(NCC)c1cccc(F)c1F
InChIInChI=1S/C13H15F2N/c1-3-5-9-12(16-4-2)10-7-6-8-11(14)13(10)15/h6-8,12,16H,4,9H2,1-2H3
InChIKeyXIMLINJKPOZEQQ-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.03
Rot. Bonds4

About 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine

1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine (PubChem CID 115819469) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine.

Molecular Properties

Compound Name1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine
PubChem CID115819469
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine
SMILESCC#CCC(NCC)c1cccc(F)c1F
InChIInChI=1S/C13H15F2N/c1-3-5-9-12(16-4-2)10-7-6-8-11(14)13(10)15/h6-8,12,16H,4,9H2,1-2H3
InChIKeyXIMLINJKPOZEQQ-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.03
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-(3-bromo-2-methylphenyl)-N-ethylpent-3-yn-1-amine
CID 115819466
N-ethyl-1-(2-fluoro-4-methylphenyl)pent-3-yn-1-amine
CID 115819786
1-(2,3-difluorophenyl)-N-ethyl-2-ethylsulfanylethanamine
CID 65128040
1-(2,3-difluorophenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 105013124
1-(2,3-difluorophenyl)-N-ethyl-3,5,5-trimethylhexan-1-amine
CID 115861992
2-tert-butylsulfanyl-1-(2,3-difluorophenyl)-N-ethylethanamine
CID 65132740
1-(2-chloro-3-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 115819172
1-(2,6-difluorophenyl)-N-propylpent-3-yn-1-amine
CID 79522889
2-(2,3-difluorophenyl)-2-(ethylamino)acetonitrile
CID 63668597
1-(3-bromo-2-fluorophenyl)-N-methylpent-3-yn-1-amine
CID 107952556
1-(2,4-dichlorophenyl)-N-ethylpent-3-yn-1-amine
CID 115819724
1-(2,3-difluorophenyl)-N-ethyl-2-(furan-3-yl)ethanamine
CID 105029849

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine?
The IUPAC name of 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine (CID 115819469) is 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine.
What is the SMILES notation for 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine?
The canonical SMILES for 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine is CC#CCC(NCC)c1cccc(F)c1F.
What is the InChIKey of 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine?
The InChIKey is XIMLINJKPOZEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N/c1-3-5-9-12(16-4-2)10-7-6-8-11(14)13(10)15/h6-8,12,16H,4,9H2,1-2H3.
What are the key properties of 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine?
1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine has a molecular weight of 223.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-difluorophenyl)-N-ethylpent-3-yn-1-amine is sourced from PubChem (CID 115819469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).