6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine

C13H14F3NO — CID 114158372

IUPAC6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine
SMILESNCCCCC#Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H14F3NO/c14-13(15,16)18-12-9-5-4-8-11(12)7-3-1-2-6-10-17/h4-5,8-9H,1-2,6,10,17H2
InChIKeyIRWLQNWNFXPYFS-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.07
Rot. Bonds4

About 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine

6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine (PubChem CID 114158372) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine.

Molecular Properties

Compound Name6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine
PubChem CID114158372
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine
SMILESNCCCCC#Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H14F3NO/c14-13(15,16)18-12-9-5-4-8-11(12)7-3-1-2-6-10-17/h4-5,8-9H,1-2,6,10,17H2
InChIKeyIRWLQNWNFXPYFS-UHFFFAOYSA-N
XLogP3.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.07
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

6-(2-ethoxyphenyl)hex-5-yn-1-amine
CID 106208701
3-[2-(trifluoromethoxy)phenyl]prop-2-yne-1-thiol
CID 169487107
6-(2,6-dimethoxyphenyl)hex-5-yn-1-amine
CID 106208844
1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol
CID 146003850
2-[7-(2-aminophenyl)hepta-1,6-diynyl]aniline
CID 10802293
5-(4-fluoronaphthalen-1-yl)pent-4-yn-1-amine
CID 106220298
2-(trifluoromethoxy)aniline;dihydrochloride
CID 69022411
5-[2-methyl-4-(trifluoromethyl)phenyl]pent-4-yn-1-amine
CID 106220221
1-fluoro-2-tridec-1-ynylbenzene
CID 162401723
1,2-bis(oct-1-ynyl)benzene
CID 11087701
1-[(Z)-1,2-dichloroethenoxy]-2-hept-1-ynylbenzene
CID 135066870
1-(trifluoromethoxy)-2-[2-(trifluoromethoxy)phenyl]benzene
CID 18785200

Frequently Asked Questions

What is the IUPAC name of 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine?
The IUPAC name of 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine (CID 114158372) is 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine.
What is the SMILES notation for 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine?
The canonical SMILES for 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine is NCCCCC#Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine?
The InChIKey is IRWLQNWNFXPYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c14-13(15,16)18-12-9-5-4-8-11(12)7-3-1-2-6-10-17/h4-5,8-9H,1-2,6,10,17H2.
What are the key properties of 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine?
6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine has a molecular weight of 257.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(trifluoromethoxy)phenyl]hex-5-yn-1-amine is sourced from PubChem (CID 114158372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).