2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile

C14H25F3N4 — CID 62968086

IUPAC2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
SMILESCC(C)NC(C)(C#N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4/c1-12(2)19-13(3,10-18)4-5-20-6-8-21(9-7-20)11-14(15,16)17/h12,19H,4-9,11H2,1-3H3
InChIKeyFAGUJXVMOBZTEK-UHFFFAOYSA-N
MW306.38 g/mol
LogP1.84
Rot. Bonds6

About 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile

2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile (PubChem CID 62968086) has the molecular formula C14H25F3N4 and a molecular weight of 306.38 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
PubChem CID62968086
Molecular FormulaC14H25F3N4
Molecular Weight306.38 g/mol
Exact Mass306.20
IUPAC Name2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile
SMILESCC(C)NC(C)(C#N)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H25F3N4/c1-12(2)19-13(3,10-18)4-5-20-6-8-21(9-7-20)11-14(15,16)17/h12,19H,4-9,11H2,1-3H3
InChIKeyFAGUJXVMOBZTEK-UHFFFAOYSA-N
XLogP1.84
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile (CID 62968086) is 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile is CC(C)NC(C)(C#N)CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
The InChIKey is FAGUJXVMOBZTEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4/c1-12(2)19-13(3,10-18)4-5-20-6-8-21(9-7-20)11-14(15,16)17/h12,19H,4-9,11H2,1-3H3.
What are the key properties of 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile?
2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile has a molecular weight of 306.38 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 62968086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).