N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline

C11H7BrF3NS — CID 62809151

IUPACN-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline
SMILESFc1cc(NCc2csc(Br)c2)cc(F)c1F
InChIInChI=1S/C11H7BrF3NS/c12-10-1-6(5-17-10)4-16-7-2-8(13)11(15)9(14)3-7/h1-3,5,16H,4H2
InChIKeyMFFWLDFRTCKQNC-UHFFFAOYSA-N
MW322.15 g/mol
LogP4.54
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline

N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline (PubChem CID 62809151) has the molecular formula C11H7BrF3NS and a molecular weight of 322.15 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline
PubChem CID62809151
Molecular FormulaC11H7BrF3NS
Molecular Weight322.15 g/mol
Exact Mass320.94
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline
SMILESFc1cc(NCc2csc(Br)c2)cc(F)c1F
InChIInChI=1S/C11H7BrF3NS/c12-10-1-6(5-17-10)4-16-7-2-8(13)11(15)9(14)3-7/h1-3,5,16H,4H2
InChIKeyMFFWLDFRTCKQNC-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_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline (CID 62809151) is N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline is Fc1cc(NCc2csc(Br)c2)cc(F)c1F.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline?
The InChIKey is MFFWLDFRTCKQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrF3NS/c12-10-1-6(5-17-10)4-16-7-2-8(13)11(15)9(14)3-7/h1-3,5,16H,4H2.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3,4,5-trifluoroaniline?
N-[(5-bromothiophen-3-yl)methyl]-3,4,5-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-3-yl)methyl]-3,4,5-trifluoroaniline is sourced from PubChem (CID 62809151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).