1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone

C14H18F3N3O — CID 104528796

IUPAC1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C14H18F3N3O/c1-10(21)12-3-2-11(8-13(12)18)20-6-4-19(5-7-20)9-14(15,16)17/h2-3,8H,4-7,9,18H2,1H3
InChIKeyLSVRTSBLDNMHHX-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.16
Rot. Bonds3

About 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone

1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone (PubChem CID 104528796) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
PubChem CID104528796
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCN(CC(F)(F)F)CC2)cc1N
InChIInChI=1S/C14H18F3N3O/c1-10(21)12-3-2-11(8-13(12)18)20-6-4-19(5-7-20)9-14(15,16)17/h2-3,8H,4-7,9,18H2,1H3
InChIKeyLSVRTSBLDNMHHX-UHFFFAOYSA-N
XLogP2.16
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone (CID 104528796) is 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCN(CC(F)(F)F)CC2)cc1N.
What is the InChIKey of 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone?
The InChIKey is LSVRTSBLDNMHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-10(21)12-3-2-11(8-13(12)18)20-6-4-19(5-7-20)9-14(15,16)17/h2-3,8H,4-7,9,18H2,1H3.
What are the key properties of 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone?
1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone has a molecular weight of 301.31 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 104528796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).