N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine

C13H14F3NO — CID 112749243

IUPACN-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine
SMILESC#CCCC(NC)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO/c1-3-4-8-12(17-2)10-6-5-7-11(9-10)18-13(14,15)16/h1,5-7,9,12,17H,4,8H2,2H3
InChIKeyVEWFXIOAZJXMKH-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.26
Rot. Bonds5

About N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine

N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine (PubChem CID 112749243) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine.

Molecular Properties

Compound NameN-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine
PubChem CID112749243
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC NameN-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine
SMILESC#CCCC(NC)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO/c1-3-4-8-12(17-2)10-6-5-7-11(9-10)18-13(14,15)16/h1,5-7,9,12,17H,4,8H2,2H3
InChIKeyVEWFXIOAZJXMKH-UHFFFAOYSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-2-propan-2-yloxy-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 105145817
1-(3-iodophenyl)-N-methylpent-4-yn-1-amine
CID 115859533
1-[4-bromo-3-(trifluoromethyl)phenyl]-N-methylpent-4-yn-1-amine
CID 115859577
N-methyl-1-phenyl-1-[3-(trifluoromethoxy)phenyl]methanamine
CID 62916540
[4-methyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105207651
2-ethyl-2-methoxy-N-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 116761004
1-[4-(trifluoromethoxy)phenyl]pent-4-ynylhydrazine
CID 105307892
1-(3-iodophenyl)-N-methylhex-5-yn-1-amine
CID 105034072
N-ethyl-1-[3-(trifluoromethoxy)phenyl]hexan-1-amine
CID 115854010
[2-propyl-1-[3-(trifluoromethoxy)phenyl]pentyl]hydrazine
CID 105305170
N-but-2-ynyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104677
2-(2,2-dimethylhydrazinyl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 107104668

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine?
The IUPAC name of N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine (CID 112749243) is N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine.
What is the SMILES notation for N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine?
The canonical SMILES for N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine is C#CCCC(NC)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine?
The InChIKey is VEWFXIOAZJXMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-3-4-8-12(17-2)10-6-5-7-11(9-10)18-13(14,15)16/h1,5-7,9,12,17H,4,8H2,2H3.
What are the key properties of N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine?
N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine has a molecular weight of 257.25 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[3-(trifluoromethoxy)phenyl]pent-4-yn-1-amine is sourced from PubChem (CID 112749243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).