N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline

C12H11BrFNS — CID 79054546

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H11BrFNS/c1-8-2-10(14)5-11(3-8)15-6-9-4-12(13)16-7-9/h2-5,7,15H,6H2,1H3
InChIKeyMZRSQYFSJTUHPY-UHFFFAOYSA-N
MW300.20 g/mol
LogP4.57
Rot. Bonds3

About N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline

N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline (PubChem CID 79054546) has the molecular formula C12H11BrFNS and a molecular weight of 300.20 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline
PubChem CID79054546
Molecular FormulaC12H11BrFNS
Molecular Weight300.20 g/mol
Exact Mass298.98
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline
SMILESCc1cc(F)cc(NCc2csc(Br)c2)c1
InChIInChI=1S/C12H11BrFNS/c1-8-2-10(14)5-11(3-8)15-6-9-4-12(13)16-7-9/h2-5,7,15H,6H2,1H3
InChIKeyMZRSQYFSJTUHPY-UHFFFAOYSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline (CID 79054546) is N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline is Cc1cc(F)cc(NCc2csc(Br)c2)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline?
The InChIKey is MZRSQYFSJTUHPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNS/c1-8-2-10(14)5-11(3-8)15-6-9-4-12(13)16-7-9/h2-5,7,15H,6H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline?
N-[(5-bromothiophen-3-yl)methyl]-3-fluoro-5-methylaniline has a molecular weight of 300.20 g/mol, XLogP of 4.57, 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-fluoro-5-methylaniline is sourced from PubChem (CID 79054546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).