1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine

C13H15F2N — CID 104995812

IUPAC1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine
SMILESC#CC(Cc1ccc(F)c(F)c1)NCCC
InChIInChI=1S/C13H15F2N/c1-3-7-16-11(4-2)8-10-5-6-12(14)13(15)9-10/h2,5-6,9,11,16H,3,7-8H2,1H3
InChIKeyKDXXJNSGQPVHOE-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.51
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine

1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine (PubChem CID 104995812) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine
PubChem CID104995812
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine
SMILESC#CC(Cc1ccc(F)c(F)c1)NCCC
InChIInChI=1S/C13H15F2N/c1-3-7-16-11(4-2)8-10-5-6-12(14)13(15)9-10/h2,5-6,9,11,16H,3,7-8H2,1H3
InChIKeyKDXXJNSGQPVHOE-UHFFFAOYSA-N
XLogP2.51
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.51
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-(3,4-difluorophenyl)-2-methyl-N-propylpentan-3-amine
CID 82919675
1-(3,4-difluorophenyl)-N-propylbut-3-en-2-amine
CID 105000995
1-(3,4-difluorophenyl)-4-ethyl-N-propylhexan-2-amine
CID 105028359
1-(3,4-difluorophenyl)-4-methyl-N-propylhexan-2-amine
CID 114875109
1-(3,4-difluorophenyl)-3-ethoxy-N-propylpropan-2-amine
CID 82922348
1-(3,4-difluorophenyl)-3-propan-2-yloxy-N-propylpropan-2-amine
CID 105013377
1-(3,4-difluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 82922146
4-(3,4-difluorophenyl)-1-N,1-N-dimethyl-3-N-propylbutane-1,3-diamine
CID 82922479
N-[2-(3,4-difluorophenyl)-1-(1,3-thiazol-4-yl)ethyl]propan-1-amine
CID 82922563
1-(3,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxy]-N-propylpropan-2-amine
CID 105176044
N-[2-(3,4-difluorophenyl)-1-(2,2-dimethylcyclopropyl)ethyl]propan-1-amine
CID 107001925
1-(3,4-difluorophenyl)but-3-yn-2-amine
CID 104995733

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine (CID 104995812) is 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine is C#CC(Cc1ccc(F)c(F)c1)NCCC.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine?
The InChIKey is KDXXJNSGQPVHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N/c1-3-7-16-11(4-2)8-10-5-6-12(14)13(15)9-10/h2,5-6,9,11,16H,3,7-8H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine?
1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine has a molecular weight of 223.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-propylbut-3-yn-2-amine is sourced from PubChem (CID 104995812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).