N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine

C12H13F2N — CID 104806918

IUPACN-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cc(F)ccc1F
InChIInChI=1S/C12H13F2N/c1-2-3-4-7-15-9-10-8-11(13)5-6-12(10)14/h5-6,8,15H,4,7,9H2,1H3
InChIKeyNANGLDNVRHRXQM-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.47
Rot. Bonds4

About N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine

N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine (PubChem CID 104806918) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine
PubChem CID104806918
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC NameN-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cc(F)ccc1F
InChIInChI=1S/C12H13F2N/c1-2-3-4-7-15-9-10-8-11(13)5-6-12(10)14/h5-6,8,15H,4,7,9H2,1H3
InChIKeyNANGLDNVRHRXQM-UHFFFAOYSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.47
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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Related Compounds

2-[(2,5-difluorophenyl)methylamino]ethanethiol
CID 115223933
N-[(2,4-dichlorophenyl)methyl]pent-3-yn-1-amine
CID 115978431
4-[(2,5-difluorophenyl)methylamino]butanenitrile
CID 63795516
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
N-[(2,5-difluorophenyl)methyl]-2-ethoxyethanamine
CID 43590720
N-[(2-fluoro-5-methylphenyl)methyl]but-2-yn-1-amine
CID 115866443
[(2,5-difluorophenyl)methylamino]methanol
CID 115228968
2-(2,4-difluorophenyl)-N-pent-3-ynylacetamide
CID 104581240
2-fluoro-5-[(pent-3-ynylamino)methyl]benzonitrile
CID 107880493
1-[(2,5-difluorophenyl)methylamino]-3-methylbutan-2-ol
CID 111421909
N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine
CID 104758066
2,5-difluoro-N-pent-3-ynylbenzenesulfonamide
CID 115977957

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine?
The IUPAC name of N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine (CID 104806918) is N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine is CC#CCCNCc1cc(F)ccc1F.
What is the InChIKey of N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine?
The InChIKey is NANGLDNVRHRXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-2-3-4-7-15-9-10-8-11(13)5-6-12(10)14/h5-6,8,15H,4,7,9H2,1H3.
What are the key properties of N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine?
N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine has a molecular weight of 209.24 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-difluorophenyl)methyl]pent-3-yn-1-amine is sourced from PubChem (CID 104806918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).