1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine

C13H14F3NO — CID 106226249

IUPAC1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-2-3-11(17)7-4-10-5-8-12(9-6-10)18-13(14,15)16/h5-6,8-9,11H,2-3,17H2,1H3
InChIKeyCLLSKMMXWJURAL-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.06
Rot. Bonds3

About 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine

1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine (PubChem CID 106226249) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine
PubChem CID106226249
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine
SMILESCCCC(N)C#Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-2-3-11(17)7-4-10-5-8-12(9-6-10)18-13(14,15)16/h5-6,8-9,11H,2-3,17H2,1H3
InChIKeyCLLSKMMXWJURAL-UHFFFAOYSA-N
XLogP3.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.06
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

1-(4-ethylphenyl)hex-1-yn-3-amine
CID 106225693
2-[4-(trifluoromethoxy)phenyl]hexan-3-amine
CID 83048255
1-(3,4-diethylphenyl)hex-1-yn-3-amine
CID 114160798
1-[4-(trifluoromethoxy)phenyl]butylhydrazine
CID 105282256
1-methoxy-4-[5-[4-(trifluoromethoxy)phenyl]penta-1,4-diynyl]benzene
CID 144581648
(R)-(4-ethoxyphenyl)-[4-(trifluoromethoxy)phenyl]methanamine
CID 171239826
1-[(E)-1,2-difluoropent-1-enyl]-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 22991314
1-[4-[(2-methylpropan-2-yl)oxy]phenyl]oct-1-yn-3-ol
CID 146002747
(1S)-1-[2-fluoro-5-(trifluoromethoxy)phenyl]butan-1-amine
CID 171235861
3-[4-(trifluoromethoxy)phenyl]prop-2-ynenitrile
CID 116791032
4-[4-(trifluoromethoxy)phenyl]but-3-ynenitrile
CID 170475373
4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine
CID 114418792

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine (CID 106226249) is 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine is CCCC(N)C#Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine?
The InChIKey is CLLSKMMXWJURAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-2-3-11(17)7-4-10-5-8-12(9-6-10)18-13(14,15)16/h5-6,8-9,11H,2-3,17H2,1H3.
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine?
1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine has a molecular weight of 257.25 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]hex-1-yn-3-amine is sourced from PubChem (CID 106226249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).