4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline

C14H20F3N3 — CID 112722012

IUPAC4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN1CCN(c2ccc(NCC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H20F3N3/c1-2-19-7-9-20(10-8-19)13-5-3-12(4-6-13)18-11-14(15,16)17/h3-6,18H,2,7-11H2,1H3
InChIKeyKSJKETJGTNJLCF-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.80
Rot. Bonds4

About 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline

4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline (PubChem CID 112722012) has the molecular formula C14H20F3N3 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline
PubChem CID112722012
Molecular FormulaC14H20F3N3
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline
SMILESCCN1CCN(c2ccc(NCC(F)(F)F)cc2)CC1
InChIInChI=1S/C14H20F3N3/c1-2-19-7-9-20(10-8-19)13-5-3-12(4-6-13)18-11-14(15,16)17/h3-6,18H,2,7-11H2,1H3
InChIKeyKSJKETJGTNJLCF-UHFFFAOYSA-N
XLogP2.80
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721980
N-(cyclopropylmethyl)-4-(4-ethylpiperazin-1-yl)aniline
CID 112721998
5-[4-(4-ethylpiperazin-1-yl)anilino]pentan-1-ol
CID 112721979
N-benzyl-4-(4-ethylpiperazin-1-yl)aniline
CID 112721983
sodium 4-(4-ethylpiperazin-1-yl)benzenethiolate
CID 163265369
2-[4-(4-propylpiperazin-1-yl)anilino]ethanethiol
CID 112721270
N-(2,2-dimethylpropyl)-4-morpholin-4-ylaniline
CID 20785895
1-(4-ethylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442902
N-[4-(4-ethylpiperazin-1-yl)phenyl]benzamide
CID 3837739
4-[4-(4-propylpiperazin-1-yl)anilino]butan-1-ol
CID 112721252
4-(4-benzylpiperazin-1-yl)-N-ethylaniline
CID 19911465
N-[4-(4-ethylpiperazin-1-yl)phenyl]-4-fluoro-2-methylbenzenesulfonamide
CID 112981649

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline (CID 112722012) is 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline is CCN1CCN(c2ccc(NCC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline?
The InChIKey is KSJKETJGTNJLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3/c1-2-19-7-9-20(10-8-19)13-5-3-12(4-6-13)18-11-14(15,16)17/h3-6,18H,2,7-11H2,1H3.
What are the key properties of 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline?
4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline has a molecular weight of 287.33 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-N-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 112722012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).