1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone

C10H10F3NO — CID 45081129

IUPAC1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone
SMILESCC(N)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO/c1-6(14)7-2-4-8(5-3-7)9(15)10(11,12)13/h2-6H,14H2,1H3
InChIKeyMVEUREFCXLGEDH-UHFFFAOYSA-N
MW217.19 g/mol
LogP2.45
Rot. Bonds2

About 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone

1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone (PubChem CID 45081129) has the molecular formula C10H10F3NO and a molecular weight of 217.19 g/mol. Its IUPAC name is 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone
PubChem CID45081129
Molecular FormulaC10H10F3NO
Molecular Weight217.19 g/mol
Exact Mass217.07
IUPAC Name1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone
SMILESCC(N)c1ccc(C(=O)C(F)(F)F)cc1
InChIInChI=1S/C10H10F3NO/c1-6(14)7-2-4-8(5-3-7)9(15)10(11,12)13/h2-6H,14H2,1H3
InChIKeyMVEUREFCXLGEDH-UHFFFAOYSA-N
XLogP2.45
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.19
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone (CID 45081129) is 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone is CC(N)c1ccc(C(=O)C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is MVEUREFCXLGEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO/c1-6(14)7-2-4-8(5-3-7)9(15)10(11,12)13/h2-6H,14H2,1H3.
What are the key properties of 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone?
1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 217.19 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-aminoethyl)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 45081129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).