N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine

C17H26F2N2 — CID 142459399

IUPACN-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(C(C)(C)C(F)(F)C2=CC=C=C2)CC1
InChIInChI=1S/C17H26F2N2/c1-4-20-13-14-9-11-21(12-10-14)16(2,3)17(18,19)15-7-5-6-8-15/h5,7-8,14,20H,4,9-13H2,1-3H3
InChIKeyUEZKVNVHJDGTFY-UHFFFAOYSA-N
MW296.40 g/mol
LogP3.37
Rot. Bonds6

About N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine

N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine (PubChem CID 142459399) has the molecular formula C17H26F2N2 and a molecular weight of 296.40 g/mol. Its IUPAC name is N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine
PubChem CID142459399
Molecular FormulaC17H26F2N2
Molecular Weight296.40 g/mol
Exact Mass296.21
IUPAC NameN-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(C(C)(C)C(F)(F)C2=CC=C=C2)CC1
InChIInChI=1S/C17H26F2N2/c1-4-20-13-14-9-11-21(12-10-14)16(2,3)17(18,19)15-7-5-6-8-15/h5,7-8,14,20H,4,9-13H2,1-3H3
InChIKeyUEZKVNVHJDGTFY-UHFFFAOYSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine (CID 142459399) is N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(C(C)(C)C(F)(F)C2=CC=C=C2)CC1.
What is the InChIKey of N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine?
The InChIKey is UEZKVNVHJDGTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2/c1-4-20-13-14-9-11-21(12-10-14)16(2,3)17(18,19)15-7-5-6-8-15/h5,7-8,14,20H,4,9-13H2,1-3H3.
What are the key properties of N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine?
N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine has a molecular weight of 296.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 142459399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).