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

C17H28F2N2 — CID 142459398

IUPACN-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine;molecular hydrogen
SMILESCCNCC1CCN(C(C)(C)C(F)(F)C2=CC=C=C2)CC1.[H][H]
InChIInChI=1S/C17H26F2N2.H2/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;1H
InChIKeyUJDSPQZPSVVSSQ-UHFFFAOYSA-N
MW298.42 g/mol
LogP3.62
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;molecular hydrogen

N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine;molecular hydrogen (PubChem CID 142459398) has the molecular formula C17H28F2N2 and a molecular weight of 298.42 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 hydrogen.

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;molecular hydrogen
PubChem CID142459398
Molecular FormulaC17H28F2N2
Molecular Weight298.42 g/mol
Exact Mass298.22
IUPAC NameN-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine;molecular hydrogen
SMILESCCNCC1CCN(C(C)(C)C(F)(F)C2=CC=C=C2)CC1.[H][H]
InChIInChI=1S/C17H26F2N2.H2/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;1H
InChIKeyUJDSPQZPSVVSSQ-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine;molecular hydrogen with MolForge

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Launch Full Analysis

Related Compounds

4-(5-Fluorohepta-3,5-dien-2-yl)-3-methylpiperidin-4-amine
CID 123833845
1-[(3Z,5E)-7,7,7-trifluoro-6-methyl-3-piperidin-4-ylhepta-1,3,5-trien-2-yl]piperidine
CID 126750716
1-methyl-N-(piperidin-4-ylmethyl)-5-(trifluoromethyl)cyclohexa-2,4-dien-1-amine
CID 141206326
N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
CID 142459332
4-[(3Z)-3-fluoro-4-(1-fluoroethyl)hexa-1,3,5-trien-2-yl]piperidine
CID 143151023
(1E,3E)-N,4-dimethyl-5-piperidin-4-yl-2-(trifluoromethyl)penta-1,3-dien-1-amine
CID 144022465
N-[[1-[(4E)-6-fluoro-2,4-dimethylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]ethanamine
CID 145297020
4-[(2E,3Z)-2-ethylidene-1,1-difluorohexa-3,5-dienyl]piperidine
CID 153536674
4-[(4Z)-2,6-dimethylhepta-2,4,6-trien-3-yl]-2-(trifluoromethyl)piperidine
CID 154950790
4,4-difluoro-3-[(3E)-penta-1,3-dien-2-yl]piperidine
CID 163237725
ethane;(5E,6Z)-5-ethylidene-N-methyl-6-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]nona-6,8-dien-4-amine
CID 166157663
6-[(3E,5R)-4,5-difluoro-6-methylhepta-1,3-dien-2-yl]-1-methyl-6-propyl-1,3-diazinane
CID 167199887

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;molecular hydrogen?
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;molecular hydrogen (CID 142459398) is N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine;molecular hydrogen.
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;molecular hydrogen?
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;molecular hydrogen is CCNCC1CCN(C(C)(C)C(F)(F)C2=CC=C=C2)CC1.[H][H].
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;molecular hydrogen?
The InChIKey is UJDSPQZPSVVSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N2.H2/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;1H.
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;molecular hydrogen?
N-[[1-(1-cyclopenta-1,3,4-trien-1-yl-1,1-difluoro-2-methylpropan-2-yl)piperidin-4-yl]methyl]ethanamine;molecular hydrogen has a molecular weight of 298.42 g/mol, XLogP of 3.62, 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;molecular hydrogen is sourced from PubChem (CID 142459398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).