N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline

C11H7BrF3NS — CID 57423164

IUPACN-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Br)s2)cc1F
InChIInChI=1S/C11H7BrF3NS/c12-11-2-1-6(17-11)5-16-10-4-8(14)7(13)3-9(10)15/h1-4,16H,5H2
InChIKeyLBJXTLRJYSTBQL-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.54
Rot. Bonds3

About N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline

N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline (PubChem CID 57423164) has the molecular formula C11H7BrF3NS and a molecular weight of 322.15 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
PubChem CID57423164
Molecular FormulaC11H7BrF3NS
Molecular Weight322.15 g/mol
Exact Mass320.94
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline
SMILESFc1cc(F)c(NCc2ccc(Br)s2)cc1F
InChIInChI=1S/C11H7BrF3NS/c12-11-2-1-6(17-11)5-16-10-4-8(14)7(13)3-9(10)15/h1-4,16H,5H2
InChIKeyLBJXTLRJYSTBQL-UHFFFAOYSA-N
XLogP4.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 54.54
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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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline (CID 57423164) is N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline is Fc1cc(F)c(NCc2ccc(Br)s2)cc1F.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline?
The InChIKey is LBJXTLRJYSTBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NS/c12-11-2-1-6(17-11)5-16-10-4-8(14)7(13)3-9(10)15/h1-4,16H,5H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline?
N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline has a molecular weight of 322.15 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-2,4,5-trifluoroaniline is sourced from PubChem (CID 57423164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).