1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine

C13H12BrF2NOS — CID 79891772

IUPAC1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(OCc2cc(Br)cs2)c(F)c1
InChIInChI=1S/C13H12BrF2NOS/c1-17-5-8-2-11(15)13(12(16)3-8)18-6-10-4-9(14)7-19-10/h2-4,7,17H,5-6H2,1H3
InChIKeyWBJOLJWCQMTVQX-UHFFFAOYSA-N
MW348.21 g/mol
LogP4.09
Rot. Bonds5

About 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine

1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine (PubChem CID 79891772) has the molecular formula C13H12BrF2NOS and a molecular weight of 348.21 g/mol. Its IUPAC name is 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
PubChem CID79891772
Molecular FormulaC13H12BrF2NOS
Molecular Weight348.21 g/mol
Exact Mass346.98
IUPAC Name1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
SMILESCNCc1cc(F)c(OCc2cc(Br)cs2)c(F)c1
InChIInChI=1S/C13H12BrF2NOS/c1-17-5-8-2-11(15)13(12(16)3-8)18-6-10-4-9(14)7-19-10/h2-4,7,17H,5-6H2,1H3
InChIKeyWBJOLJWCQMTVQX-UHFFFAOYSA-N
XLogP4.09
TPSA21.26 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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[[4-(chloromethyl)-2,6-difluorophenoxy]methyl]thiophene
CID 79888273
2-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]ethanamine
CID 79888610
1-[3,5-difluoro-4-(1,3-thiazol-5-ylmethoxy)phenyl]-N-methylmethanamine
CID 112640440
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]butan-2-amine
CID 79882803
1-[4-[(3-bromophenyl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79891483
1-[3,5-difluoro-4-[(2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 79891486
1-[4-[(2,6-dichlorophenyl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine
CID 79881837
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]-2-methylpropan-2-amine
CID 115955214
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687443
N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N-methyl-4-(methylaminomethyl)aniline
CID 54984847
1-[3,5-difluoro-4-(2-fluoroethoxy)phenyl]-N-methylmethanamine
CID 80698852
1-[3,5-difluoro-4-[(4-methoxyphenyl)methoxy]phenyl]-N-methylmethanamine
CID 79881861

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine (CID 79891772) is 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine is CNCc1cc(F)c(OCc2cc(Br)cs2)c(F)c1.
What is the InChIKey of 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine?
The InChIKey is WBJOLJWCQMTVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NOS/c1-17-5-8-2-11(15)13(12(16)3-8)18-6-10-4-9(14)7-19-10/h2-4,7,17H,5-6H2,1H3.
What are the key properties of 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine?
1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine has a molecular weight of 348.21 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]-N-methylmethanamine is sourced from PubChem (CID 79891772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).