N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine

C10H13BrF3NOS — CID 82958028

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESFC(F)(F)CCOCCNCc1cc(Br)cs1
InChIInChI=1S/C10H13BrF3NOS/c11-8-5-9(17-7-8)6-15-2-4-16-3-1-10(12,13)14/h5,7,15H,1-4,6H2
InChIKeyGPVLGFIOXDZCNO-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.57
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine (PubChem CID 82958028) has the molecular formula C10H13BrF3NOS and a molecular weight of 332.19 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
PubChem CID82958028
Molecular FormulaC10H13BrF3NOS
Molecular Weight332.19 g/mol
Exact Mass330.99
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
SMILESFC(F)(F)CCOCCNCc1cc(Br)cs1
InChIInChI=1S/C10H13BrF3NOS/c11-8-5-9(17-7-8)6-15-2-4-16-3-1-10(12,13)14/h5,7,15H,1-4,6H2
InChIKeyGPVLGFIOXDZCNO-UHFFFAOYSA-N
XLogP3.57
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.57
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

N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
CID 55112857
N-[(4-bromothiophen-2-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 28834395
N-[(5-methylthiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82956655
N-[(4-bromothiophen-2-yl)methyl]-2-tert-butylsulfanylethanamine
CID 62578173
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
CID 63516198
5-[[2-(2,2,2-trifluoroethoxy)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545191
2-(5-bromo-2-methylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107286383
N-[(4-bromothiophen-2-yl)methyl]-N',N'-bis(2-ethoxyethyl)ethane-1,2-diamine
CID 82944029
N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
CID 63517673

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine (CID 82958028) is N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine is FC(F)(F)CCOCCNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine?
The InChIKey is GPVLGFIOXDZCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF3NOS/c11-8-5-9(17-7-8)6-15-2-4-16-3-1-10(12,13)14/h5,7,15H,1-4,6H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine has a molecular weight of 332.19 g/mol, XLogP of 3.57, 7 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-(3,3,3-trifluoropropoxy)ethanamine is sourced from PubChem (CID 82958028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).