3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile

C16H21F3N4 — CID 86797700

IUPAC3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
SMILESCC(CNc1cc(C#N)ccc1C(F)(F)F)N1CCN(C)CC1
InChIInChI=1S/C16H21F3N4/c1-12(23-7-5-22(2)6-8-23)11-21-15-9-13(10-20)3-4-14(15)16(17,18)19/h3-4,9,12,21H,5-8,11H2,1-2H3
InChIKeyUCTCJOWQYSQREC-UHFFFAOYSA-N
MW326.37 g/mol
LogP2.62
Rot. Bonds4

About 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile

3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile (PubChem CID 86797700) has the molecular formula C16H21F3N4 and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
PubChem CID86797700
Molecular FormulaC16H21F3N4
Molecular Weight326.37 g/mol
Exact Mass326.17
IUPAC Name3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile
SMILESCC(CNc1cc(C#N)ccc1C(F)(F)F)N1CCN(C)CC1
InChIInChI=1S/C16H21F3N4/c1-12(23-7-5-22(2)6-8-23)11-21-15-9-13(10-20)3-4-14(15)16(17,18)19/h3-4,9,12,21H,5-8,11H2,1-2H3
InChIKeyUCTCJOWQYSQREC-UHFFFAOYSA-N
XLogP2.62
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile (CID 86797700) is 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile is CC(CNc1cc(C#N)ccc1C(F)(F)F)N1CCN(C)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile?
The InChIKey is UCTCJOWQYSQREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4/c1-12(23-7-5-22(2)6-8-23)11-21-15-9-13(10-20)3-4-14(15)16(17,18)19/h3-4,9,12,21H,5-8,11H2,1-2H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile?
3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile has a molecular weight of 326.37 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)propylamino]-4-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 86797700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).