N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine

C14H16F3N — CID 115819841

IUPACN-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H16F3N/c1-3-5-6-13(18-7-4-2)14-11(16)8-10(15)9-12(14)17/h8-9,13,18H,4,6-7H2,1-2H3
InChIKeyJQKLBYYXXKUYFN-UHFFFAOYSA-N
MW255.28 g/mol
LogP3.56
Rot. Bonds5

About N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine

N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine (PubChem CID 115819841) has the molecular formula C14H16F3N and a molecular weight of 255.28 g/mol. Its IUPAC name is N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine.

Molecular Properties

Compound NameN-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine
PubChem CID115819841
Molecular FormulaC14H16F3N
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC NameN-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine
SMILESCC#CCC(NCCC)c1c(F)cc(F)cc1F
InChIInChI=1S/C14H16F3N/c1-3-5-6-13(18-7-4-2)14-11(16)8-10(15)9-12(14)17/h8-9,13,18H,4,6-7H2,1-2H3
InChIKeyJQKLBYYXXKUYFN-UHFFFAOYSA-N
XLogP3.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 53.56
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-propylpent-3-yn-1-amine
CID 79522889
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylpent-3-yn-1-amine
CID 115820026
1-(5-bromothiophen-3-yl)-N-propylpent-3-yn-1-amine
CID 105112636
1-(4-bromo-3,5-dimethylphenyl)-N-propylpent-3-yn-1-amine
CID 114330852
N-[2,2,2-trifluoro-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 43495790
2-methyl-N-propyl-1-(2,4,6-trifluorophenyl)butan-1-amine
CID 43495812
1-(3,4-difluorophenyl)-N-propylhex-4-yn-1-amine
CID 104804644
N-[2-(2-methyl-1,2,4-triazol-3-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 104997839
N-[2-(1-methylimidazol-2-yl)-1-(2,4,6-trifluorophenyl)ethyl]propan-1-amine
CID 105011526
1-(2,4-difluorophenyl)-N-propylhept-5-yn-2-amine
CID 104805793
1-(4-chloro-3-methylphenyl)-N-propylpent-3-yn-1-amine
CID 115819640
N-propyl-1-quinolin-2-ylpent-3-yn-1-amine
CID 63222561

Frequently Asked Questions

What is the IUPAC name of N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine?
The IUPAC name of N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine (CID 115819841) is N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine.
What is the SMILES notation for N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine?
The canonical SMILES for N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine is CC#CCC(NCCC)c1c(F)cc(F)cc1F.
What is the InChIKey of N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine?
The InChIKey is JQKLBYYXXKUYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N/c1-3-5-6-13(18-7-4-2)14-11(16)8-10(15)9-12(14)17/h8-9,13,18H,4,6-7H2,1-2H3.
What are the key properties of N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine?
N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine has a molecular weight of 255.28 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-1-(2,4,6-trifluorophenyl)pent-3-yn-1-amine is sourced from PubChem (CID 115819841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).