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

C12H13F2N — CID 115978336

IUPACN-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N/c1-4-12(2,3)15-8-9-5-10(13)7-11(14)6-9/h1,5-7,15H,8H2,2-3H3
InChIKeyUGSQHIIDDWLUHN-UHFFFAOYSA-N
MW209.24 g/mol
LogP2.47
Rot. Bonds3

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

N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine (PubChem CID 115978336) has the molecular formula C12H13F2N and a molecular weight of 209.24 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine
PubChem CID115978336
Molecular FormulaC12H13F2N
Molecular Weight209.24 g/mol
Exact Mass209.10
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine
SMILESC#CC(C)(C)NCc1cc(F)cc(F)c1
InChIInChI=1S/C12H13F2N/c1-4-12(2,3)15-8-9-5-10(13)7-11(14)6-9/h1,5-7,15H,8H2,2-3H3
InChIKeyUGSQHIIDDWLUHN-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine (CID 115978336) is N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine is C#CC(C)(C)NCc1cc(F)cc(F)c1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine?
The InChIKey is UGSQHIIDDWLUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N/c1-4-12(2,3)15-8-9-5-10(13)7-11(14)6-9/h1,5-7,15H,8H2,2-3H3.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine?
N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine has a molecular weight of 209.24 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-methylbut-3-yn-2-amine is sourced from PubChem (CID 115978336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).