4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

C14H20F3N3 — CID 81116639

IUPAC4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCC1CN(Cc2ccc(N)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C14H20F3N3/c1-10-8-20(6-5-19(10)2)9-11-3-4-12(18)7-13(11)14(15,16)17/h3-4,7,10H,5-6,8-9,18H2,1-2H3
InChIKeyARBMPEXZDFTWGR-UHFFFAOYSA-N
MW287.33 g/mol
LogP2.42
Rot. Bonds2

About 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline

4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (PubChem CID 81116639) has the molecular formula C14H20F3N3 and a molecular weight of 287.33 g/mol. Its IUPAC name is 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
PubChem CID81116639
Molecular FormulaC14H20F3N3
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline
SMILESCC1CN(Cc2ccc(N)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C14H20F3N3/c1-10-8-20(6-5-19(10)2)9-11-3-4-12(18)7-13(11)14(15,16)17/h3-4,7,10H,5-6,8-9,18H2,1-2H3
InChIKeyARBMPEXZDFTWGR-UHFFFAOYSA-N
XLogP2.42
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The IUPAC name of 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline (CID 81116639) is 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is CC1CN(Cc2ccc(N)cc2C(F)(F)F)CCN1C.
What is the InChIKey of 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
The InChIKey is ARBMPEXZDFTWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3N3/c1-10-8-20(6-5-19(10)2)9-11-3-4-12(18)7-13(11)14(15,16)17/h3-4,7,10H,5-6,8-9,18H2,1-2H3.
What are the key properties of 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline?
4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline has a molecular weight of 287.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 81116639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).