1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine

C16H18BrF2NS — CID 107615065

IUPAC1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine
SMILESCCNC(c1ccc(-c2cc(F)c(Br)cc2F)s1)C(C)C
InChIInChI=1S/C16H18BrF2NS/c1-4-20-16(9(2)3)15-6-5-14(21-15)10-7-13(19)11(17)8-12(10)18/h5-9,16,20H,4H2,1-3H3
InChIKeyOGYYXRZIXFLSLL-UHFFFAOYSA-N
MW374.29 g/mol
LogP5.76
Rot. Bonds5

About 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine

1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine (PubChem CID 107615065) has the molecular formula C16H18BrF2NS and a molecular weight of 374.29 g/mol. Its IUPAC name is 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine.

Molecular Properties

Compound Name1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine
PubChem CID107615065
Molecular FormulaC16H18BrF2NS
Molecular Weight374.29 g/mol
Exact Mass373.03
IUPAC Name1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine
SMILESCCNC(c1ccc(-c2cc(F)c(Br)cc2F)s1)C(C)C
InChIInChI=1S/C16H18BrF2NS/c1-4-20-16(9(2)3)15-6-5-14(21-15)10-7-13(19)11(17)8-12(10)18/h5-9,16,20H,4H2,1-3H3
InChIKeyOGYYXRZIXFLSLL-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.29
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[5-(2,3-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine
CID 63400861
1-[5-(2-chloro-5-fluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine
CID 107530684
1-[5-(2-bromo-5-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 81280056
1-[5-(2-bromo-4-chlorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 81279710
1-[5-(2,5-difluoro-4-methylphenyl)thiophen-2-yl]-N-ethylpropan-1-amine
CID 103586914
1-[5-(4-bromo-3-fluorophenyl)thiophen-2-yl]-N,2-dimethylpropan-1-amine
CID 65437978
1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]propan-1-one
CID 107615053
1-[5-(2-chloro-4-fluorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 43287835
N-methyl-1-[5-(2,4,5-trifluorophenyl)thiophen-2-yl]ethanamine
CID 62810581
N-ethyl-2-methyl-1-(5-pyridin-3-ylthiophen-2-yl)propan-1-amine
CID 107586196
1-[5-(2,5-dibromophenyl)thiophen-2-yl]-N,2-dimethylpropan-1-amine
CID 63400441
1-[5-(3-chloro-4-fluorophenyl)thiophen-2-yl]-2-methyl-N-propylpropan-1-amine
CID 43288186

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine?
The IUPAC name of 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine (CID 107615065) is 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine.
What is the SMILES notation for 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine?
The canonical SMILES for 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine is CCNC(c1ccc(-c2cc(F)c(Br)cc2F)s1)C(C)C.
What is the InChIKey of 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine?
The InChIKey is OGYYXRZIXFLSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2NS/c1-4-20-16(9(2)3)15-6-5-14(21-15)10-7-13(19)11(17)8-12(10)18/h5-9,16,20H,4H2,1-3H3.
What are the key properties of 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine?
1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine has a molecular weight of 374.29 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromo-2,5-difluorophenyl)thiophen-2-yl]-N-ethyl-2-methylpropan-1-amine is sourced from PubChem (CID 107615065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).