4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid

C14H13BrFNO2S — CID 106699183

IUPAC4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
SMILESCN(Cc1ccc(C(=O)O)c(F)c1)Cc1cc(Br)cs1
InChIInChI=1S/C14H13BrFNO2S/c1-17(7-11-5-10(15)8-20-11)6-9-2-3-12(14(18)19)13(16)4-9/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyUASHGWYTWIEWKW-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.98
Rot. Bonds5

About 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid (PubChem CID 106699183) has the molecular formula C14H13BrFNO2S and a molecular weight of 358.23 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
PubChem CID106699183
Molecular FormulaC14H13BrFNO2S
Molecular Weight358.23 g/mol
Exact Mass356.98
IUPAC Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
SMILESCN(Cc1ccc(C(=O)O)c(F)c1)Cc1cc(Br)cs1
InChIInChI=1S/C14H13BrFNO2S/c1-17(7-11-5-10(15)8-20-11)6-9-2-3-12(14(18)19)13(16)4-9/h2-5,8H,6-7H2,1H3,(H,18,19)
InChIKeyUASHGWYTWIEWKW-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline
CID 63189170
2-fluoro-4-[[methyl-[(4-methylphenyl)methyl]amino]methyl]benzoic acid
CID 106699049
4-[[(4-bromothiophen-2-yl)methylamino]methyl]-2-fluorobenzoic acid
CID 106700156
2-fluoro-4-[[methyl(propyl)amino]methyl]benzoic acid
CID 106699067
[5-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorophenyl]methanamine
CID 107878267
N-[(4-bromothiophen-2-yl)methyl]-1-(3-fluorophenyl)-N-methylmethanamine
CID 54942400
N-[(4-bromothiophen-2-yl)methyl]-1-(4-chlorophenyl)-N-methylmethanamine
CID 63458325
2-[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetohydrazide
CID 105351841
4-[(4-bromothiophen-2-yl)methylamino]-2-fluorobenzoic acid
CID 115485490
2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106699173
4-[[(4-bromo-3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 81441486
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-3-methylbenzoic acid
CID 114485449

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid (CID 106699183) is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid is CN(Cc1ccc(C(=O)O)c(F)c1)Cc1cc(Br)cs1.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid?
The InChIKey is UASHGWYTWIEWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2S/c1-17(7-11-5-10(15)8-20-11)6-9-2-3-12(14(18)19)13(16)4-9/h2-5,8H,6-7H2,1H3,(H,18,19).
What are the key properties of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid?
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid has a molecular weight of 358.23 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).