2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde

C13H11BrFNOS — CID 54982394

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde
SMILESCN(Cc1csc(Br)c1)c1ccc(F)cc1C=O
InChIInChI=1S/C13H11BrFNOS/c1-16(6-9-4-13(14)18-8-9)12-3-2-11(15)5-10(12)7-17/h2-5,7-8H,6H2,1H3
InChIKeyXLZSVOQEHOFUSE-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.10
Rot. Bonds4

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde

2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde (PubChem CID 54982394) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde
PubChem CID54982394
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde
SMILESCN(Cc1csc(Br)c1)c1ccc(F)cc1C=O
InChIInChI=1S/C13H11BrFNOS/c1-16(6-9-4-13(14)18-8-9)12-3-2-11(15)5-10(12)7-17/h2-5,7-8H,6H2,1H3
InChIKeyXLZSVOQEHOFUSE-UHFFFAOYSA-N
XLogP4.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde (CID 54982394) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde is CN(Cc1csc(Br)c1)c1ccc(F)cc1C=O.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde?
The InChIKey is XLZSVOQEHOFUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c1-16(6-9-4-13(14)18-8-9)12-3-2-11(15)5-10(12)7-17/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde has a molecular weight of 328.21 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde is sourced from PubChem (CID 54982394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).