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

C12H13F2N — CID 114415397

IUPACN-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N/c1-4-8(2)15-9(3)10-5-11(13)7-12(14)6-10/h1,5-9,15H,2-3H3
InChIKeyAGTPYBIUBCQINF-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.64
Rot. Bonds3

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

N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine (PubChem CID 114415397) 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-3-yn-2-amine.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine
PubChem CID114415397
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC NameN-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine
SMILESC#CC(C)NC(C)c1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N/c1-4-8(2)15-9(3)10-5-11(13)7-12(14)6-10/h1,5-9,15H,2-3H3
InChIKeyAGTPYBIUBCQINF-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-[(1S)-1-(3-fluorophenyl)ethyl]but-3-yn-2-amine
CID 104865323
N-[(1R)-1-(3,5-difluorophenyl)ethyl]propan-2-amine
CID 97051252
N-[1-(3,5-difluorophenyl)ethyl]hex-5-yn-3-amine
CID 113262094
N-[(1R)-1-(4-chlorophenyl)ethyl]but-3-yn-2-amine
CID 104865305
(1S)-1-(4-chlorophenyl)-N-[1-(3,5-difluorophenyl)ethyl]ethanamine
CID 81352116
N-[1-[3-(difluoromethoxy)phenyl]ethyl]but-3-yn-2-amine
CID 114415071
1-(3,5-difluorophenyl)-N-methoxyethanamine
CID 82706905
N-[1-(3,5-difluorophenyl)ethyl]but-2-yn-1-amine
CID 115897018
N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine
CID 114415108
N-[1-(3-bromo-4-methoxyphenyl)ethyl]but-3-yn-2-amine
CID 114415474
N-[cyclopropyl-(4-fluorophenyl)methyl]but-3-yn-2-amine
CID 114414872
N-[1-(4-fluorophenyl)ethyl]hex-1-yn-3-amine
CID 103520522

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine?
The IUPAC name of N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine (CID 114415397) is N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine?
The canonical SMILES for N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine is C#CC(C)NC(C)c1cc(F)cc(F)c1.
What is the InChIKey of N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine?
The InChIKey is AGTPYBIUBCQINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-4-8(2)15-9(3)10-5-11(13)7-12(14)6-10/h1,5-9,15H,2-3H3.
What are the key properties of N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-amine?
N-[1-(3,5-difluorophenyl)ethyl]but-3-yn-2-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-3-yn-2-amine is sourced from PubChem (CID 114415397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).