2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine

C13H12BrF2NOS — CID 79888610

IUPAC2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine
SMILESNCCc1cc(F)c(OCc2cc(Br)cs2)c(F)c1
InChIInChI=1S/C13H12BrF2NOS/c14-9-5-10(19-7-9)6-18-13-11(15)3-8(1-2-17)4-12(13)16/h3-5,7H,1-2,6,17H2
InChIKeyYBMITTXPQXVRDM-UHFFFAOYSA-N
MW348.21 g/mol
LogP3.87
Rot. Bonds5

About 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine

2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine (PubChem CID 79888610) has the molecular formula C13H12BrF2NOS and a molecular weight of 348.21 g/mol. Its IUPAC name is 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine.

Molecular Properties

Compound Name2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine
PubChem CID79888610
Molecular FormulaC13H12BrF2NOS
Molecular Weight348.21 g/mol
Exact Mass346.98
IUPAC Name2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine
SMILESNCCc1cc(F)c(OCc2cc(Br)cs2)c(F)c1
InChIInChI=1S/C13H12BrF2NOS/c14-9-5-10(19-7-9)6-18-13-11(15)3-8(1-2-17)4-12(13)16/h3-5,7H,1-2,6,17H2
InChIKeyYBMITTXPQXVRDM-UHFFFAOYSA-N
XLogP3.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.21
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine with MolForge

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Related Compounds

4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene
CID 79888273
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891772
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]butan-2-amine
CID 79882803
2-[4-[(4-bromo-2-fluorophenyl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79882262
2-[4-[(3-bromo-4-fluorophenyl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79882250
2-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]ethanamine
CID 80694644
2-[3,5-difluoro-4-(1,2-oxazol-5-ylmethoxy)phenyl]ethanamine
CID 79888305
[4-[(4-bromophenyl)methoxy]-3,5-difluorophenyl]methanamine
CID 79886388
4-bromo-2-[(2,6-dimethylphenoxy)methyl]thiophene
CID 63457355
2-[3,5-dibromo-4-(1,3-thiazol-5-ylmethoxy)phenyl]ethanamine
CID 107739564
4-bromo-2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]thiophene
CID 63535500
[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methanamine
CID 63045122

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine?
The IUPAC name of 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine (CID 79888610) is 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine.
What is the SMILES notation for 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine?
The canonical SMILES for 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine is NCCc1cc(F)c(OCc2cc(Br)cs2)c(F)c1.
What is the InChIKey of 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine?
The InChIKey is YBMITTXPQXVRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NOS/c14-9-5-10(19-7-9)6-18-13-11(15)3-8(1-2-17)4-12(13)16/h3-5,7H,1-2,6,17H2.
What are the key properties of 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine?
2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine has a molecular weight of 348.21 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine is sourced from PubChem (CID 79888610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).