N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine

C13H18BrF3N2S — CID 62576060

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
SMILESFC(F)(F)C1CCCN(CCNCc2cc(Br)cs2)C1
InChIInChI=1S/C13H18BrF3N2S/c14-11-6-12(20-9-11)7-18-3-5-19-4-1-2-10(8-19)13(15,16)17/h6,9-10,18H,1-5,7-8H2
InChIKeyVJWCXUFYIKYOJZ-UHFFFAOYSA-N
MW371.27 g/mol
LogP3.87
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine (PubChem CID 62576060) has the molecular formula C13H18BrF3N2S and a molecular weight of 371.27 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
PubChem CID62576060
Molecular FormulaC13H18BrF3N2S
Molecular Weight371.27 g/mol
Exact Mass370.03
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine
SMILESFC(F)(F)C1CCCN(CCNCc2cc(Br)cs2)C1
InChIInChI=1S/C13H18BrF3N2S/c14-11-6-12(20-9-11)7-18-3-5-19-4-1-2-10(8-19)13(15,16)17/h6,9-10,18H,1-5,7-8H2
InChIKeyVJWCXUFYIKYOJZ-UHFFFAOYSA-N
XLogP3.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.27
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-Bromothiophen-2-yl)methyl]piperazine
CID 2455007
1-((4-Bromothiophen-2-yl)methyl)-4-methylpiperazine
CID 677218
Cambridge id 5264572
CID 764145
N-[1-[(4-bromothiophen-2-yl)methyl]-3-methylpiperidin-3-yl]acetamide
CID 134809038
1-[(4-Bromo-5-propan-2-ylthiophen-2-yl)methyl]-3,3-difluoropiperidine
CID 58115729
N'-[[5-(trifluoromethyl)thiophen-3-yl]methyl]ethane-1,2-diamine
CID 70458054
1-[(4-Bromo-5-methylthiophen-2-yl)methyl]-3,3-difluoropiperidine;ethane
CID 143819366
N-[(4-bromothiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 28833527
2-(5-Bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 43173294
2-(4-Bromothiophen-2-yl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethanamine
CID 43362661
N-[(4-bromothiophen-2-yl)methyl]-3-(trifluoromethyl)cyclohexan-1-amine
CID 43434416
N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)cyclohexan-1-amine
CID 43434504

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine (CID 62576060) is N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine is FC(F)(F)C1CCCN(CCNCc2cc(Br)cs2)C1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine?
The InChIKey is VJWCXUFYIKYOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF3N2S/c14-11-6-12(20-9-11)7-18-3-5-19-4-1-2-10(8-19)13(15,16)17/h6,9-10,18H,1-5,7-8H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine has a molecular weight of 371.27 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-[3-(trifluoromethyl)piperidin-1-yl]ethanamine is sourced from PubChem (CID 62576060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).