3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline

C14H20F3N3 — CID 58659410

IUPAC3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCCN1CCN(Cc2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H20F3N3/c1-2-19-3-5-20(6-4-19)10-11-7-12(14(15,16)17)9-13(18)8-11/h7-9H,2-6,10,18H2,1H3
InChIKeyHCMHKIZDBKHXEQ-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.43
Rot. Bonds3

About 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline

3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline (PubChem CID 58659410) has the molecular formula C14H20F3N3 and a molecular weight of 287.33 g/mol. Its IUPAC name is 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
PubChem CID58659410
Molecular FormulaC14H20F3N3
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
SMILESCCN1CCN(Cc2cc(N)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H20F3N3/c1-2-19-3-5-20(6-4-19)10-11-7-12(14(15,16)17)9-13(18)8-11/h7-9H,2-6,10,18H2,1H3
InChIKeyHCMHKIZDBKHXEQ-UHFFFAOYSA-N
XLogP2.43
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 118088070
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
CID 138985674
3-[(4-ethylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112645892
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
CID 142814908
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 87929151
3-[(2-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 23155130
3-[(4-tert-butylpiperazin-1-yl)methyl]-5-fluoroaniline
CID 112646016
N-methyl-3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline
CID 123362955
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylate
CID 87929233
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexan-1-one
CID 90903203
4-[(4-ethylpiperazin-1-yl)methyl]-2-fluoroaniline
CID 63188373
4-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]morpholine
CID 178059830

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline (CID 58659410) is 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline is CCN1CCN(Cc2cc(N)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
The InChIKey is HCMHKIZDBKHXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3/c1-2-19-3-5-20(6-4-19)10-11-7-12(14(15,16)17)9-13(18)8-11/h7-9H,2-6,10,18H2,1H3.
What are the key properties of 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline?
3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline has a molecular weight of 287.33 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethylpiperazin-1-yl)methyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 58659410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).