2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol

C15H24F3N3OS — CID 162435343

IUPAC2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1ccc(S)cc1.NCCN1CCC(CN)CC1
InChIInChI=1S/C8H19N3.C7H5F3OS/c9-3-6-11-4-1-8(7-10)2-5-11;8-7(9,10)11-5-1-3-6(12)4-2-5/h8H,1-7,9-10H2;1-4,12H
InChIKeyQBTQFDSMPDMHDG-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.49
Rot. Bonds4

About 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol

2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol (PubChem CID 162435343) has the molecular formula C15H24F3N3OS and a molecular weight of 351.44 g/mol. Its IUPAC name is 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol.

Molecular Properties

Compound Name2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol
PubChem CID162435343
Molecular FormulaC15H24F3N3OS
Molecular Weight351.44 g/mol
Exact Mass351.16
IUPAC Name2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol
SMILESFC(F)(F)Oc1ccc(S)cc1.NCCN1CCC(CN)CC1
InChIInChI=1S/C8H19N3.C7H5F3OS/c9-3-6-11-4-1-8(7-10)2-5-11;8-7(9,10)11-5-1-3-6(12)4-2-5/h8H,1-7,9-10H2;1-4,12H
InChIKeyQBTQFDSMPDMHDG-UHFFFAOYSA-N
XLogP2.49
TPSA64.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-[2-(methoxymethyl)phenyl]benzenethiol
CID 162435382
4-ethyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidine
CID 118331263
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methanamine
CID 22390813
2-[4-(aminomethyl)piperidin-1-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 18678680
3-(bromomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine
CID 80691866
2-[4-[6-(trifluoromethoxy)-2-pyridinyl]piperidin-1-yl]ethanamine;trihydrochloride
CID 142429283
2-[4-(aminomethyl)piperidin-1-yl]ethanamine;(3-chlorophenyl)methanethiol
CID 162435587
[1-(2-phenoxyethyl)piperidin-4-yl]methanamine;hydrochloride
CID 119909793
4-[4-(trifluoromethoxy)phenyl]sulfanylbenzenethiol
CID 177164291
1-[1-[2-[4-(trifluoromethoxy)phenoxy]ethyl]piperidin-4-yl]ethanol
CID 111510943
[1-(2-naphthalen-2-yloxyethyl)piperidin-4-yl]methanamine
CID 28803272
2-[1-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]piperidin-4-yl]ethanamine
CID 175844568

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol?
The IUPAC name of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol (CID 162435343) is 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol.
What is the SMILES notation for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol?
The canonical SMILES for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol is FC(F)(F)Oc1ccc(S)cc1.NCCN1CCC(CN)CC1.
What is the InChIKey of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol?
The InChIKey is QBTQFDSMPDMHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3.C7H5F3OS/c9-3-6-11-4-1-8(7-10)2-5-11;8-7(9,10)11-5-1-3-6(12)4-2-5/h8H,1-7,9-10H2;1-4,12H.
What are the key properties of 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol?
2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol has a molecular weight of 351.44 g/mol, XLogP of 2.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)piperidin-1-yl]ethanamine;4-(trifluoromethoxy)benzenethiol is sourced from PubChem (CID 162435343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).