N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

C14H22F3N3S — CID 62575243

IUPACN-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESCc1ccsc1CNCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3S/c1-12-2-9-21-13(12)10-18-3-4-19-5-7-20(8-6-19)11-14(15,16)17/h2,9,18H,3-8,10-11H2,1H3
InChIKeyWDKBNUMWQNRPIG-UHFFFAOYSA-N
MW321.41 g/mol
LogP2.33
Rot. Bonds6

About N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine

N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (PubChem CID 62575243) has the molecular formula C14H22F3N3S and a molecular weight of 321.41 g/mol. Its IUPAC name is N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.

Molecular Properties

Compound NameN-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
PubChem CID62575243
Molecular FormulaC14H22F3N3S
Molecular Weight321.41 g/mol
Exact Mass321.15
IUPAC NameN-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
SMILESCc1ccsc1CNCCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H22F3N3S/c1-12-2-9-21-13(12)10-18-3-4-19-5-7-20(8-6-19)11-14(15,16)17/h2,9,18H,3-8,10-11H2,1H3
InChIKeyWDKBNUMWQNRPIG-UHFFFAOYSA-N
XLogP2.33
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-methylthiophen-2-yl)methyl]-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanamine
CID 63153946
2-[4-[(dimethylamino)methyl]piperidin-1-yl]-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 62553735
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 113336269
N-benzyl-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 62575078
N-[(3-methylthiophen-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 115584881
N-[2-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]thiophen-3-yl]acetamide
CID 66387573
1-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]-6-(trifluoromethyl)pyridin-2-one
CID 81310834
N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62639959
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417124
1-cyclopropyl-3-[2-[(3-methylthiophen-2-yl)methylamino]ethyl]imidazol-2-one
CID 80582898
2-methoxy-N-[(3-methylthiophen-2-yl)methyl]ethanamine
CID 4720503
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111893986

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The IUPAC name of N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine (CID 62575243) is N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine.
What is the SMILES notation for N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The canonical SMILES for N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is Cc1ccsc1CNCCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
The InChIKey is WDKBNUMWQNRPIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3S/c1-12-2-9-21-13(12)10-18-3-4-19-5-7-20(8-6-19)11-14(15,16)17/h2,9,18H,3-8,10-11H2,1H3.
What are the key properties of N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine?
N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine has a molecular weight of 321.41 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylthiophen-2-yl)methyl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine is sourced from PubChem (CID 62575243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).