N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine

C12H13F2N — CID 115656482

IUPACN-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(F)cc1F
InChIInChI=1S/C12H13F2N/c1-2-3-4-7-15-9-10-5-6-11(13)8-12(10)14/h1,5-6,8,15H,3-4,7,9H2
InChIKeyKTGGPTLPTMXGSI-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.47
Rot. Bonds5

About N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine

N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine (PubChem CID 115656482) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
PubChem CID115656482
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC NameN-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine
SMILESC#CCCCNCc1ccc(F)cc1F
InChIInChI=1S/C12H13F2N/c1-2-3-4-7-15-9-10-5-6-11(13)8-12(10)14/h1,5-6,8,15H,3-4,7,9H2
InChIKeyKTGGPTLPTMXGSI-UHFFFAOYSA-N
XLogP2.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
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

N-[(2,4-difluorophenyl)methyl]hex-5-yn-1-amine
CID 115694209
4-[(2,4-difluorophenyl)methylamino]butanoic acid
CID 60782740
N-[(2,4-difluorophenyl)methyl]-3-methylsulfinylpropan-1-amine
CID 115632808
N-[(2,5-dichlorophenyl)methyl]pent-4-yn-1-amine
CID 103845120
4-[(2,5-difluorophenyl)methylamino]butanenitrile
CID 63795516
N-[(2,4-difluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726567
4-[2-(2,4-difluorophenyl)ethylamino]butanenitrile
CID 115231929
CID 58696093
CID 58696093
tert-butyl N-[3-[(2,4-difluorophenyl)methylamino]propyl]carbamate
CID 78942148
N-[(2,4-difluorophenyl)methyl]-N'-(2-methylpropyl)ethane-1,2-diamine
CID 113405469
N-[(2,4-difluorophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352064
N-[(2,4-difluorophenyl)methyl]-3-(ethylamino)propane-1-sulfonamide
CID 106055202

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine (CID 115656482) is N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine is C#CCCCNCc1ccc(F)cc1F.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine?
The InChIKey is KTGGPTLPTMXGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-2-3-4-7-15-9-10-5-6-11(13)8-12(10)14/h1,5-6,8,15H,3-4,7,9H2.
What are the key properties of N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine?
N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine has a molecular weight of 209.24 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]pent-4-yn-1-amine is sourced from PubChem (CID 115656482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).