1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine

C8H6BrClF5NS — CID 80530944

IUPAC1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine
SMILESCNC(c1cc(Cl)c(Br)s1)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6BrClF5NS/c1-16-5(7(11,12)8(13,14)15)4-2-3(10)6(9)17-4/h2,5,16H,1H3
InChIKeyBVHRJNJPOBYBDK-UHFFFAOYSA-N
MW358.56 g/mol
LogP4.62
Rot. Bonds3

About 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine

1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine (PubChem CID 80530944) has the molecular formula C8H6BrClF5NS and a molecular weight of 358.56 g/mol. Its IUPAC name is 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine
PubChem CID80530944
Molecular FormulaC8H6BrClF5NS
Molecular Weight358.56 g/mol
Exact Mass356.90
IUPAC Name1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine
SMILESCNC(c1cc(Cl)c(Br)s1)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H6BrClF5NS/c1-16-5(7(11,12)8(13,14)15)4-2-3(10)6(9)17-4/h2,5,16H,1H3
InChIKeyBVHRJNJPOBYBDK-UHFFFAOYSA-N
XLogP4.62
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine with MolForge

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-N,2-dimethyl-2-phenylpropan-1-amine
CID 80530911
1-(5-bromo-4-chlorothiophen-2-yl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 80531358
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[4-(trifluoromethoxy)phenyl]methanamine
CID 116628654
1-(5-bromo-4-chlorothiophen-2-yl)-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 80531387
2-bromo-5-[1-bromo-3,3,3-trifluoro-2-(trifluoromethyl)propyl]-3-chlorothiophene
CID 103310769
1-(5-bromo-4-chlorothiophen-2-yl)-2-ethyl-N-methylbutan-1-amine
CID 80530973
1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-chloro-3-fluorophenyl)-N-methylmethanamine
CID 107998838
1-(5-bromo-4-chlorothiophen-2-yl)-1-(4-iodophenyl)-N-methylmethanamine
CID 80531186
1-(5-bromo-4-chlorothiophen-2-yl)-1-(3-bromo-4-fluorophenyl)-N-methylmethanamine
CID 114019799
1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine
CID 80531200
1-(5-bromo-4-chlorothiophen-2-yl)-N,3-dimethylpentan-1-amine
CID 114874548
1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)-N-methylethanamine
CID 80530733

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine?
The IUPAC name of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine (CID 80530944) is 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine.
What is the SMILES notation for 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine?
The canonical SMILES for 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine is CNC(c1cc(Cl)c(Br)s1)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine?
The InChIKey is BVHRJNJPOBYBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClF5NS/c1-16-5(7(11,12)8(13,14)15)4-2-3(10)6(9)17-4/h2,5,16H,1H3.
What are the key properties of 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine?
1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine has a molecular weight of 358.56 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-chlorothiophen-2-yl)-2,2,3,3,3-pentafluoro-N-methylpropan-1-amine is sourced from PubChem (CID 80530944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).