N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine

C13H14F3NO — CID 62571922

IUPACN-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESC#CCNCC(C)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-3-8-17-9-10(2)18-12-6-4-11(5-7-12)13(14,15)16/h1,4-7,10,17H,8-9H2,2H3
InChIKeyLBJRWLCAPYSJLZ-UHFFFAOYSA-N
MW257.25 g/mol
LogP2.70
Rot. Bonds5

About N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine

N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine (PubChem CID 62571922) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine
PubChem CID62571922
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC NameN-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine
SMILESC#CCNCC(C)Oc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-3-8-17-9-10(2)18-12-6-4-11(5-7-12)13(14,15)16/h1,4-7,10,17H,8-9H2,2H3
InChIKeyLBJRWLCAPYSJLZ-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

2-methyl-N-[2-[4-(trifluoromethyl)phenoxy]propyl]propan-1-amine
CID 55072913
2-(3,4-dimethylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62573056
N-(2-methylpropyl)-4-[4-(trifluoromethyl)phenoxy]pentan-1-amine
CID 62444619
3-methyl-N-(2-methylpropyl)-2-[4-(trifluoromethyl)phenoxy]butan-1-amine
CID 63491943
N-[2-(4-tert-butylphenoxy)propyl]-2-methylpropan-1-amine
CID 63496080
N-(2-methylpropyl)-2-[4-(trifluoromethyl)phenoxy]butan-1-amine
CID 62441123
2-(2,4-difluorophenoxy)-N-prop-2-ynylpropan-1-amine
CID 62572544
2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62582874
N-propan-2-yl-2-[3-(trifluoromethyl)phenoxy]propan-1-amine
CID 62456493
2-(4-bromophenoxy)-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 62570732
N-ethyl-2-(4-fluorophenoxy)propan-1-amine
CID 62454128
2-(4-bromo-2-propan-2-ylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 115402823

Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The IUPAC name of N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine (CID 62571922) is N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine.
What is the SMILES notation for N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The canonical SMILES for N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine is C#CCNCC(C)Oc1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine?
The InChIKey is LBJRWLCAPYSJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-3-8-17-9-10(2)18-12-6-4-11(5-7-12)13(14,15)16/h1,4-7,10,17H,8-9H2,2H3.
What are the key properties of N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine?
N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine has a molecular weight of 257.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-[4-(trifluoromethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 62571922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).