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

C13H15F2N — CID 104758066

IUPACN-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2N/c1-3-4-5-8-16-10(2)12-9-11(14)6-7-13(12)15/h6-7,9-10,16H,5,8H2,1-2H3
InChIKeyMWCHIUGTFKVIHM-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.03
Rot. Bonds4

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

N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine (PubChem CID 104758066) has the molecular formula C13H15F2N and a molecular weight of 223.27 g/mol. Its IUPAC name is N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine
PubChem CID104758066
Molecular FormulaC13H15F2N
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC NameN-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine
SMILESCC#CCCNC(C)c1cc(F)ccc1F
InChIInChI=1S/C13H15F2N/c1-3-4-5-8-16-10(2)12-9-11(14)6-7-13(12)15/h6-7,9-10,16H,5,8H2,1-2H3
InChIKeyMWCHIUGTFKVIHM-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.03
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-[1-(2,5-difluorophenyl)ethyl]propan-1-amine
CID 24705464
N-[1-(2,5-difluorophenyl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 55176100
N-[1-(2,4-dichlorophenyl)ethyl]pent-3-yn-1-amine
CID 104756778
1-(2,5-difluorophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 63983699
4-[1-(2,5-difluorophenyl)ethylamino]butan-2-ol
CID 64912368
N-[1-(2,5-difluorophenyl)ethyl]-5-methylhexan-1-amine
CID 115325076
1-(2,5-difluorophenyl)hex-4-yn-1-amine
CID 104805650
N-[1-(2,5-difluorophenyl)ethyl]-3-methoxy-3-methylbutan-1-amine
CID 102977960
1-(2,5-difluorophenyl)-N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43674183
1-(2,5-difluorophenyl)-N-[(5-fluoro-2-methylphenyl)methyl]ethanamine
CID 103943659
N-[1-(2,5-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115900168
1-[[1-(2,5-difluorophenyl)ethylamino]methyl]cyclopentan-1-ol
CID 65105414

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine?
The IUPAC name of N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine (CID 104758066) is N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine?
The canonical SMILES for N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine is CC#CCCNC(C)c1cc(F)ccc1F.
What is the InChIKey of N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine?
The InChIKey is MWCHIUGTFKVIHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N/c1-3-4-5-8-16-10(2)12-9-11(14)6-7-13(12)15/h6-7,9-10,16H,5,8H2,1-2H3.
What are the key properties of N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine?
N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine has a molecular weight of 223.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-difluorophenyl)ethyl]pent-3-yn-1-amine is sourced from PubChem (CID 104758066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).