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

C14H28F3N3O — CID 64790096

IUPAC2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol
SMILESCC(C)NC(C)(CO)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3O/c1-12(2)18-13(3,11-21)4-5-19-6-8-20(9-7-19)10-14(15,16)17/h12,18,21H,4-11H2,1-3H3
InChIKeyNSEVJHNPCSZGEI-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.31
Rot. Bonds7

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

2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol (PubChem CID 64790096) has the molecular formula C14H28F3N3O and a molecular weight of 311.39 g/mol. Its IUPAC name is 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol.

Molecular Properties

Compound Name2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol
PubChem CID64790096
Molecular FormulaC14H28F3N3O
Molecular Weight311.39 g/mol
Exact Mass311.22
IUPAC Name2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol
SMILESCC(C)NC(C)(CO)CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H28F3N3O/c1-12(2)18-13(3,11-21)4-5-19-6-8-20(9-7-19)10-14(15,16)17/h12,18,21H,4-11H2,1-3H3
InChIKeyNSEVJHNPCSZGEI-UHFFFAOYSA-N
XLogP1.31
TPSA38.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.31
H-Bond Donors ≤ 52
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]butan-1-ol?
The IUPAC name of 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol (CID 64790096) is 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol.
What is the SMILES notation for 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol?
The canonical SMILES for 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol is CC(C)NC(C)(CO)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]butan-1-ol?
The InChIKey is NSEVJHNPCSZGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O/c1-12(2)18-13(3,11-21)4-5-19-6-8-20(9-7-19)10-14(15,16)17/h12,18,21H,4-11H2,1-3H3.
What are the key properties of 2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol?
2-methyl-2-(propan-2-ylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-ol has a molecular weight of 311.39 g/mol, XLogP of 1.31, 7 rotatable bonds, 2 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]butan-1-ol is sourced from PubChem (CID 64790096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).