1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine

C12H13ClFN — CID 104995893

IUPAC1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine
SMILESC#CC(NCCC)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFN/c1-3-8-15-11(4-2)12-9(13)6-5-7-10(12)14/h2,5-7,11,15H,3,8H2,1H3
InChIKeyXARUSXPYWYRMLU-UHFFFAOYSA-N
MW225.69 g/mol
LogP3.15
Rot. Bonds4

About 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine

1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine (PubChem CID 104995893) has the molecular formula C12H13ClFN and a molecular weight of 225.69 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine
PubChem CID104995893
Molecular FormulaC12H13ClFN
Molecular Weight225.69 g/mol
Exact Mass225.07
IUPAC Name1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine
SMILESC#CC(NCCC)c1c(F)cccc1Cl
InChIInChI=1S/C12H13ClFN/c1-3-8-15-11(4-2)12-9(13)6-5-7-10(12)14/h2,5-7,11,15H,3,8H2,1H3
InChIKeyXARUSXPYWYRMLU-UHFFFAOYSA-N
XLogP3.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.69
LogP ≤ 53.15
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-difluorophenyl)-N-propylprop-2-yn-1-amine
CID 79522247
1-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 105017578
1-(2-chloro-6-fluorophenyl)-3-methyl-N-propylhexan-1-amine
CID 115845692
N-[(2-chloro-6-fluorophenyl)-(3-fluoro-4-pyridinyl)methyl]propan-1-amine
CID 105038416
N-[(2-chloro-6-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991614
N-[1-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 24691254
3-(2-chloro-6-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 114275307
N-[(2-chloro-6-fluorophenyl)-(1-propylpyrazol-4-yl)methyl]propan-1-amine
CID 115808190
N-[(5-bromo-4-methylthiophen-2-yl)-(2-chloro-6-fluorophenyl)methyl]propan-1-amine
CID 79991025
N-[(2,6-dichlorophenyl)-(4-fluorophenyl)methyl]propan-1-amine
CID 43494722
N-[1-(2-chloro-6-fluorophenyl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 63528128
N-[1-[2-(2-chlorophenyl)sulfanyl-6-fluorophenyl]ethyl]propan-1-amine
CID 43286274

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine (CID 104995893) is 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine is C#CC(NCCC)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine?
The InChIKey is XARUSXPYWYRMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN/c1-3-8-15-11(4-2)12-9(13)6-5-7-10(12)14/h2,5-7,11,15H,3,8H2,1H3.
What are the key properties of 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine?
1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine has a molecular weight of 225.69 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-N-propylprop-2-yn-1-amine is sourced from PubChem (CID 104995893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).