N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine

C22H20F6N2O2 — CID 158554259

IUPACN-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(OC(F)(F)F)cc1.C#CCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C11H10F3NO/c2*1-2-7-15-8-9-3-5-10(6-4-9)16-11(12,13)14/h2*1,3-6,15H,7-8H2
InChIKeyHQBYTGOPOYDUSH-UHFFFAOYSA-N
MW458.40 g/mol
LogP4.62
Rot. Bonds8

About N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine

N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine (PubChem CID 158554259) has the molecular formula C22H20F6N2O2 and a molecular weight of 458.40 g/mol. Its IUPAC name is N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
PubChem CID158554259
Molecular FormulaC22H20F6N2O2
Molecular Weight458.40 g/mol
Exact Mass458.14
IUPAC NameN-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine
SMILESC#CCNCc1ccc(OC(F)(F)F)cc1.C#CCNCc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/2C11H10F3NO/c2*1-2-7-15-8-9-3-5-10(6-4-9)16-11(12,13)14/h2*1,3-6,15H,7-8H2
InChIKeyHQBYTGOPOYDUSH-UHFFFAOYSA-N
XLogP4.62
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[4-(trifluoromethoxy)phenyl]methyl]pent-4-yn-1-amine
CID 103701703
N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28586305
2,2-dimethyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 103698439
2-N,2-N,2-trimethyl-1-N-[[4-(trifluoromethoxy)phenyl]methyl]propane-1,2-diamine
CID 28651878
tert-butyl 2-[[4-(trifluoromethoxy)phenyl]methylamino]acetate
CID 112725551
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
N,N-dimethyl-3-[[4-(trifluoromethoxy)phenyl]methylamino]propanamide
CID 60926600
(E)-N-[[4-(trifluoromethoxy)phenyl]methyl]pent-3-en-1-amine
CID 113236609
N-ethoxy-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 60727411
N-[(4-pentoxyphenyl)methyl]prop-2-yn-1-amine
CID 29049488
1-cyclobutyl-N-[[4-(trifluoromethoxy)phenyl]methyl]methanamine
CID 43298477
3-butoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 115575536

Frequently Asked Questions

What is the IUPAC name of N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine (CID 158554259) is N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine is C#CCNCc1ccc(OC(F)(F)F)cc1.C#CCNCc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine?
The InChIKey is HQBYTGOPOYDUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H10F3NO/c2*1-2-7-15-8-9-3-5-10(6-4-9)16-11(12,13)14/h2*1,3-6,15H,7-8H2.
What are the key properties of N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine?
N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine has a molecular weight of 458.40 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 158554259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).