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

C12H13F2N — CID 115897018

IUPACN-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N/c1-3-4-5-15-9(2)10-6-11(13)8-12(14)7-10/h6-9,15H,5H2,1-2H3
InChIKeyGICLAPORFZOYHN-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.64
Rot. Bonds3

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

N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine (PubChem CID 115897018) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine
PubChem CID115897018
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC NameN-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine
SMILESCC#CCNC(C)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N/c1-3-4-5-15-9(2)10-6-11(13)8-12(14)7-10/h6-9,15H,5H2,1-2H3
InChIKeyGICLAPORFZOYHN-UHFFFAOYSA-N
XLogP2.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 52.64
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

N-[1-(3,4,5-trifluorophenyl)ethyl]but-2-yn-1-amine
CID 115897017
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115897048
N-(1-naphthalen-2-ylethyl)but-2-yn-1-amine
CID 113341996
N-(1-pyrimidin-5-ylethyl)but-2-yn-1-amine
CID 130668721
N-[(1R)-1-(3,5-difluorophenyl)ethyl]propan-2-amine
CID 97051252
N-[(1R)-1-(3-chlorophenyl)ethyl]but-2-yn-1-amine
CID 81372663
N-[1-(3-chloro-4-methoxyphenyl)ethyl]but-2-yn-1-amine
CID 115865739
[4-[[1-(3,5-difluorophenyl)ethylamino]methyl]phenyl]methanol
CID 107230241
N-[1-(5-fluoro-2-pyridinyl)ethyl]but-2-yn-1-amine
CID 115896973
N-[1-(3,5-dimethylphenyl)ethyl]pent-3-yn-1-amine
CID 104758095
1-(3,5-difluorophenyl)hex-4-yn-1-amine
CID 104805083
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 96938323

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine?
The IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine (CID 115897018) is N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine is CC#CCNC(C)c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine?
The InChIKey is GICLAPORFZOYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-3-4-5-15-9(2)10-6-11(13)8-12(14)7-10/h6-9,15H,5H2,1-2H3.
What are the key properties of N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine?
N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine has a molecular weight of 209.24 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine is sourced from PubChem (CID 115897018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).