N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine

C13H12BrF2NOS — CID 55112857

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
SMILESFc1cc(F)cc(OCCNCc2cc(Br)cs2)c1
InChIInChI=1S/C13H12BrF2NOS/c14-9-3-13(19-8-9)7-17-1-2-18-12-5-10(15)4-11(16)6-12/h3-6,8,17H,1-2,7H2
InChIKeyNEELNUDDVGNGKP-UHFFFAOYSA-N
MW348.21 g/mol
LogP3.96
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine (PubChem CID 55112857) has the molecular formula C13H12BrF2NOS and a molecular weight of 348.21 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
PubChem CID55112857
Molecular FormulaC13H12BrF2NOS
Molecular Weight348.21 g/mol
Exact Mass346.98
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine
SMILESFc1cc(F)cc(OCCNCc2cc(Br)cs2)c1
InChIInChI=1S/C13H12BrF2NOS/c14-9-3-13(19-8-9)7-17-1-2-18-12-5-10(15)4-11(16)6-12/h3-6,8,17H,1-2,7H2
InChIKeyNEELNUDDVGNGKP-UHFFFAOYSA-N
XLogP3.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 53.96
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

2-(4-bromo-3,5-dimethylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107726659
N-[(4-bromothiophen-2-yl)methyl]-1-(3,5-difluorophenyl)methanamine
CID 115579770
N-[(4-bromothiophen-2-yl)methyl]-2-(3,3,3-trifluoropropoxy)ethanamine
CID 82958028
N-[(4-bromothiophen-2-yl)methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)ethanamine
CID 63516589
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4,6-trimethylphenoxy)ethanamine
CID 63516198
N-[(4-bromothiophen-2-yl)methyl]-2-(4-butan-2-ylphenoxy)ethanamine
CID 107668574
N-[(4-bromothiophen-2-yl)methyl]-2-(2,6-dichlorophenoxy)ethanamine
CID 63517673
2-(5-bromo-2-methylphenoxy)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107286383
N-[(4-bromothiophen-2-yl)methyl]-2-(3-methylsulfonylphenoxy)ethanamine
CID 62584728
N-[3-(3,5-difluorophenoxy)propyl]-2-methylpropan-1-amine
CID 62783978
N-[(4-bromothiophen-2-yl)methyl]-2-(2,4-dimethylphenoxy)ethanamine
CID 60664796
N-[(4-bromothiophen-2-yl)methyl]-3-propoxypropan-1-amine
CID 82941408

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine (CID 55112857) is N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine is Fc1cc(F)cc(OCCNCc2cc(Br)cs2)c1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine?
The InChIKey is NEELNUDDVGNGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NOS/c14-9-3-13(19-8-9)7-17-1-2-18-12-5-10(15)4-11(16)6-12/h3-6,8,17H,1-2,7H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-2-(3,5-difluorophenoxy)ethanamine has a molecular weight of 348.21 g/mol, XLogP of 3.96, 6 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-(3,5-difluorophenoxy)ethanamine is sourced from PubChem (CID 55112857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).