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

C13H12BrClFNS — CID 106530373

IUPACN-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline
SMILESCN(Cc1csc(Br)c1)c1cc(F)cc(CCl)c1
InChIInChI=1S/C13H12BrClFNS/c1-17(7-10-4-13(14)18-8-10)12-3-9(6-15)2-11(16)5-12/h2-5,8H,6-7H2,1H3
InChIKeyBYRGUMKQGVWFGZ-UHFFFAOYSA-N
MW348.67 g/mol
LogP5.02
Rot. Bonds4

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

N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline (PubChem CID 106530373) has the molecular formula C13H12BrClFNS and a molecular weight of 348.67 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline
PubChem CID106530373
Molecular FormulaC13H12BrClFNS
Molecular Weight348.67 g/mol
Exact Mass346.95
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline
SMILESCN(Cc1csc(Br)c1)c1cc(F)cc(CCl)c1
InChIInChI=1S/C13H12BrClFNS/c1-17(7-10-4-13(14)18-8-10)12-3-9(6-15)2-11(16)5-12/h2-5,8H,6-7H2,1H3
InChIKeyBYRGUMKQGVWFGZ-UHFFFAOYSA-N
XLogP5.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.67
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline (CID 106530373) is N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline is CN(Cc1csc(Br)c1)c1cc(F)cc(CCl)c1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline?
The InChIKey is BYRGUMKQGVWFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClFNS/c1-17(7-10-4-13(14)18-8-10)12-3-9(6-15)2-11(16)5-12/h2-5,8H,6-7H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline?
N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline has a molecular weight of 348.67 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline is sourced from PubChem (CID 106530373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).