4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline

C13H14BrFN2S — CID 63189170

IUPAC4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline
SMILESCN(Cc1ccc(N)c(F)c1)Cc1cc(Br)cs1
InChIInChI=1S/C13H14BrFN2S/c1-17(7-11-5-10(14)8-18-11)6-9-2-3-13(16)12(15)4-9/h2-5,8H,6-7,16H2,1H3
InChIKeySFWUKRKMNVJAJP-UHFFFAOYSA-N
MW329.24 g/mol
LogP3.86
Rot. Bonds4

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

4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline (PubChem CID 63189170) has the molecular formula C13H14BrFN2S and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline
PubChem CID63189170
Molecular FormulaC13H14BrFN2S
Molecular Weight329.24 g/mol
Exact Mass328.00
IUPAC Name4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline
SMILESCN(Cc1ccc(N)c(F)c1)Cc1cc(Br)cs1
InChIInChI=1S/C13H14BrFN2S/c1-17(7-11-5-10(14)8-18-11)6-9-2-3-13(16)12(15)4-9/h2-5,8H,6-7,16H2,1H3
InChIKeySFWUKRKMNVJAJP-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorophenyl]methanamine
CID 107878267
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
4-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-4-N-methylbenzene-1,4-diamine
CID 115123925
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-fluoro-4-[[(2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 63188598
2-bromo-3-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]aniline
CID 114048491
2-[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]phenyl]acetohydrazide
CID 105351841
2-fluoro-4-[[methyl(pyridin-2-ylmethyl)amino]methyl]aniline
CID 55159076
2-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]thieno[2,3-d]pyrimidin-4-amine
CID 62184253
4-N-[2-(4-bromothiophen-2-yl)ethyl]-2-fluorobenzene-1,4-diamine
CID 115123966
3-[[2-(4-bromothiophen-2-yl)ethyl-methylamino]methyl]aniline
CID 115212023

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline?
The IUPAC name of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline (CID 63189170) is 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline.
What is the SMILES notation for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline?
The canonical SMILES for 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline is CN(Cc1ccc(N)c(F)c1)Cc1cc(Br)cs1.
What is the InChIKey of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline?
The InChIKey is SFWUKRKMNVJAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2S/c1-17(7-11-5-10(14)8-18-11)6-9-2-3-13(16)12(15)4-9/h2-5,8H,6-7,16H2,1H3.
What are the key properties of 4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline?
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluoroaniline has a molecular weight of 329.24 g/mol, XLogP of 3.86, 4 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-fluoroaniline is sourced from PubChem (CID 63189170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).