N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline

C13H13BrFNOS — CID 115380053

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
SMILESCCOc1cc(F)ccc1NCc1sccc1Br
InChIInChI=1S/C13H13BrFNOS/c1-2-17-12-7-9(15)3-4-11(12)16-8-13-10(14)5-6-18-13/h3-7,16H,2,8H2,1H3
InChIKeyJCTJZXZPXZPRSC-UHFFFAOYSA-N
MW330.22 g/mol
LogP4.66
Rot. Bonds5

About N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline

N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline (PubChem CID 115380053) has the molecular formula C13H13BrFNOS and a molecular weight of 330.22 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
PubChem CID115380053
Molecular FormulaC13H13BrFNOS
Molecular Weight330.22 g/mol
Exact Mass328.99
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline
SMILESCCOc1cc(F)ccc1NCc1sccc1Br
InChIInChI=1S/C13H13BrFNOS/c1-2-17-12-7-9(15)3-4-11(12)16-8-13-10(14)5-6-18-13/h3-7,16H,2,8H2,1H3
InChIKeyJCTJZXZPXZPRSC-UHFFFAOYSA-N
XLogP4.66
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-methylaniline
CID 115380178
2-ethoxy-4-fluoro-N-(1,3-thiazol-2-ylmethyl)aniline
CID 63657227
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 115380179
2-bromo-4-[(2-ethoxy-4-fluoroanilino)methyl]phenol
CID 63047094
N-[(4-bromo-2-fluorophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 43730106
2-ethoxy-4-fluoro-N-propylaniline
CID 43730181
N-[(2,6-difluorophenyl)methyl]-2-ethoxy-4-fluoroaniline
CID 43730035
2-ethoxy-4-fluoro-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 43729988
4-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-(trifluoromethoxy)aniline
CID 103192805
2-ethoxy-4-fluoro-N-[(2-methylphenyl)methyl]aniline
CID 43730030
2-ethoxy-4-fluoro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]aniline
CID 54868511
5-bromo-N-[(3-bromothiophen-2-yl)methyl]-2,4-difluoroaniline
CID 102852725

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline (CID 115380053) is N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline is CCOc1cc(F)ccc1NCc1sccc1Br.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline?
The InChIKey is JCTJZXZPXZPRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNOS/c1-2-17-12-7-9(15)3-4-11(12)16-8-13-10(14)5-6-18-13/h3-7,16H,2,8H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline?
N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline has a molecular weight of 330.22 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-ethoxy-4-fluoroaniline is sourced from PubChem (CID 115380053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).