3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one

C11H12F3NO — CID 117333697

IUPAC3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)7-8-2-1-3-9(6-8)10(16)4-5-15/h1-3,6H,4-5,7,15H2
InChIKeyMGFDIPLMCYHMPP-UHFFFAOYSA-N
MW231.22 g/mol
LogP2.32
Rot. Bonds4

About 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one

3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one (PubChem CID 117333697) has the molecular formula C11H12F3NO and a molecular weight of 231.22 g/mol. Its IUPAC name is 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
PubChem CID117333697
Molecular FormulaC11H12F3NO
Molecular Weight231.22 g/mol
Exact Mass231.09
IUPAC Name3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one
SMILESNCCC(=O)c1cccc(CC(F)(F)F)c1
InChIInChI=1S/C11H12F3NO/c12-11(13,14)7-8-2-1-3-9(6-8)10(16)4-5-15/h1-3,6H,4-5,7,15H2
InChIKeyMGFDIPLMCYHMPP-UHFFFAOYSA-N
XLogP2.32
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
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CID 119333864
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3-(3-aminopropanoyl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one?
The IUPAC name of 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one (CID 117333697) is 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one?
The canonical SMILES for 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one is NCCC(=O)c1cccc(CC(F)(F)F)c1.
What is the InChIKey of 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one?
The InChIKey is MGFDIPLMCYHMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO/c12-11(13,14)7-8-2-1-3-9(6-8)10(16)4-5-15/h1-3,6H,4-5,7,15H2.
What are the key properties of 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one?
3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one has a molecular weight of 231.22 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(2,2,2-trifluoroethyl)phenyl]propan-1-one is sourced from PubChem (CID 117333697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).