4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine

C11H10F3NO — CID 114418792

IUPAC4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine
SMILESCC(N)C#Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H10F3NO/c1-8(15)5-6-9-3-2-4-10(7-9)16-11(12,13)14/h2-4,7-8H,15H2,1H3
InChIKeyRFBLCYBMNUSRHU-UHFFFAOYSA-N
MW229.20 g/mol
LogP2.28
Rot. Bonds1

About 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine

4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine (PubChem CID 114418792) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine.

Molecular Properties

Compound Name4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine
PubChem CID114418792
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine
SMILESCC(N)C#Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C11H10F3NO/c1-8(15)5-6-9-3-2-4-10(7-9)16-11(12,13)14/h2-4,7-8H,15H2,1H3
InChIKeyRFBLCYBMNUSRHU-UHFFFAOYSA-N
XLogP2.28
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.28
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-prop-1-ynyl-3-(trifluoromethoxy)benzene
CID 118288273
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
(1S,2R)-1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-ol;hydrochloride
CID 171161777
(1S)-2,2-difluoro-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 171249830
(1S)-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-amine
CID 94895047
(1S,2R)-1-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]butan-2-ol;hydrochloride
CID 171161785
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
4-phenylbut-3-yn-2-amine;hydrochloride
CID 146445428
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343

Frequently Asked Questions

What is the IUPAC name of 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine?
The IUPAC name of 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine (CID 114418792) is 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine.
What is the SMILES notation for 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine?
The canonical SMILES for 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine is CC(N)C#Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine?
The InChIKey is RFBLCYBMNUSRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO/c1-8(15)5-6-9-3-2-4-10(7-9)16-11(12,13)14/h2-4,7-8H,15H2,1H3.
What are the key properties of 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine?
4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine has a molecular weight of 229.20 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(trifluoromethoxy)phenyl]but-3-yn-2-amine is sourced from PubChem (CID 114418792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).