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

C13H13BrFNS — CID 63457156

IUPACN-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline
SMILESCCN(Cc1sccc1Br)c1cccc(F)c1
InChIInChI=1S/C13H13BrFNS/c1-2-16(9-13-12(14)6-7-17-13)11-5-3-4-10(15)8-11/h3-8H,2,9H2,1H3
InChIKeyYYNKRNUGNCJGFL-UHFFFAOYSA-N
MW314.22 g/mol
LogP4.68
Rot. Bonds4

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

N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline (PubChem CID 63457156) has the molecular formula C13H13BrFNS and a molecular weight of 314.22 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline
PubChem CID63457156
Molecular FormulaC13H13BrFNS
Molecular Weight314.22 g/mol
Exact Mass312.99
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline
SMILESCCN(Cc1sccc1Br)c1cccc(F)c1
InChIInChI=1S/C13H13BrFNS/c1-2-16(9-13-12(14)6-7-17-13)11-5-3-4-10(15)8-11/h3-8H,2,9H2,1H3
InChIKeyYYNKRNUGNCJGFL-UHFFFAOYSA-N
XLogP4.68
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-4-fluoroaniline
CID 63456509
2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]phenol
CID 82981518
2-N-[(3-bromothiophen-2-yl)methyl]-2-N-ethylbenzene-1,2-diamine
CID 62100839
1-(3-bromothiophen-2-yl)-2-(3-fluorophenyl)propan-2-ol
CID 65145228
N-[[2-bromo-4-(methylaminomethyl)phenyl]methyl]-N-ethyl-3-fluoroaniline
CID 102770073
N-[[2-(2-aminoethyl)-1,3-thiazol-4-yl]methyl]-N-ethyl-3-fluoroaniline
CID 66390575
N-ethyl-N-[[2-(ethylaminomethyl)-1,3-thiazol-4-yl]methyl]-3-fluoroaniline
CID 62428476
2-bromo-4-[(N-ethyl-3-fluoroanilino)methyl]-6-methoxyphenol
CID 82958995
2-[(N-ethyl-3-fluoroanilino)methyl]-5-fluoroaniline
CID 64767821
3-bromo-N-(3-fluorophenyl)-N-methylthiophene-2-carboxamide
CID 63799890
N-ethyl-3-fluoro-N-[(5-hydrazinyl-1,3,4-thiadiazol-2-yl)methyl]aniline
CID 80614477
N'-ethyl-N'-(3-fluorophenyl)-1-thiophen-2-ylethane-1,2-diamine
CID 115287798

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline (CID 63457156) is N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline is CCN(Cc1sccc1Br)c1cccc(F)c1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline?
The InChIKey is YYNKRNUGNCJGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNS/c1-2-16(9-13-12(14)6-7-17-13)11-5-3-4-10(15)8-11/h3-8H,2,9H2,1H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline?
N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline has a molecular weight of 314.22 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-N-ethyl-3-fluoroaniline is sourced from PubChem (CID 63457156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).