2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline

C14H19F4N3 — CID 82886090

IUPAC2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCN1CCN(CCNc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C14H19F4N3/c1-20-6-8-21(9-7-20)5-4-19-13-10-11(14(16,17)18)2-3-12(13)15/h2-3,10,19H,4-9H2,1H3
InChIKeyIQOAPVDMJMDDJU-UHFFFAOYSA-N
MW305.32 g/mol
LogP2.50
Rot. Bonds4

About 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline

2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline (PubChem CID 82886090) has the molecular formula C14H19F4N3 and a molecular weight of 305.32 g/mol. Its IUPAC name is 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline
PubChem CID82886090
Molecular FormulaC14H19F4N3
Molecular Weight305.32 g/mol
Exact Mass305.15
IUPAC Name2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline
SMILESCN1CCN(CCNc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C14H19F4N3/c1-20-6-8-21(9-7-20)5-4-19-13-10-11(14(16,17)18)2-3-12(13)15/h2-3,10,19H,4-9H2,1H3
InChIKeyIQOAPVDMJMDDJU-UHFFFAOYSA-N
XLogP2.50
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.32
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline?
The IUPAC name of 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline (CID 82886090) is 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline.
What is the SMILES notation for 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline?
The canonical SMILES for 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline is CN1CCN(CCNc2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline?
The InChIKey is IQOAPVDMJMDDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4N3/c1-20-6-8-21(9-7-20)5-4-19-13-10-11(14(16,17)18)2-3-12(13)15/h2-3,10,19H,4-9H2,1H3.
What are the key properties of 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline?
2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline has a molecular weight of 305.32 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 82886090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).