2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde

C13H11BrFNOS — CID 114067058

IUPAC2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde
SMILESCN(Cc1cc(Br)cs1)c1c(F)cccc1C=O
InChIInChI=1S/C13H11BrFNOS/c1-16(6-11-5-10(14)8-18-11)13-9(7-17)3-2-4-12(13)15/h2-5,7-8H,6H2,1H3
InChIKeyUXKWHVONFABTBN-UHFFFAOYSA-N
MW328.21 g/mol
LogP4.10
Rot. Bonds4

About 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde

2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde (PubChem CID 114067058) has the molecular formula C13H11BrFNOS and a molecular weight of 328.21 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde
PubChem CID114067058
Molecular FormulaC13H11BrFNOS
Molecular Weight328.21 g/mol
Exact Mass326.97
IUPAC Name2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde
SMILESCN(Cc1cc(Br)cs1)c1c(F)cccc1C=O
InChIInChI=1S/C13H11BrFNOS/c1-16(6-11-5-10(14)8-18-11)13-9(7-17)3-2-4-12(13)15/h2-5,7-8H,6H2,1H3
InChIKeyUXKWHVONFABTBN-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'}

Analyze 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-2-[(2-fluorophenyl)methyl-methylamino]benzaldehyde
CID 114067025
2-[(4-bromothiophen-2-yl)methyl-methylamino]-5-chlorobenzaldehyde
CID 114844120
2-[(4-bromothiophen-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 47281438
N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 54942400
2-[(4-bromothiophen-2-yl)methyl-methylamino]acetaldehyde
CID 62053063
4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123925
3-fluoro-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzaldehyde
CID 114067171
2-[(4-bromothiophen-2-yl)methoxy]-3-methylbenzaldehyde
CID 112610932
1-[(4-bromothiophen-2-yl)methyl]-3-(2-fluorophenyl)-1-methylurea
CID 47278857
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-2,3-difluoro-N-methylaniline
CID 107932817
N-(3-bromophenyl)-N'-[(4-bromothiophen-2-yl)methyl]-N'-methylethane-1,2-diamine
CID 55196446
4-(aminomethyl)-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N-methylaniline
CID 113295412

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde (CID 114067058) is 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde is CN(Cc1cc(Br)cs1)c1c(F)cccc1C=O.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde?
The InChIKey is UXKWHVONFABTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNOS/c1-16(6-11-5-10(14)8-18-11)13-9(7-17)3-2-4-12(13)15/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde?
2-[(4-bromothiophen-2-yl)methyl-methylamino]-3-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-[(4-bromothiophen-2-yl)methyl-methylamino]-3-fluorobenzaldehyde is sourced from PubChem (CID 114067058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).