1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine

C13H12BrF2NS — CID 105412702

IUPAC1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cc(F)cc(F)c1)c1csc(Br)c1
InChIInChI=1S/C13H12BrF2NS/c1-17-12(9-5-13(14)18-7-9)4-8-2-10(15)6-11(16)3-8/h2-3,5-7,12,17H,4H2,1H3
InChIKeyPHWTVQFGEGTFGK-UHFFFAOYSA-N
MW332.21 g/mol
LogP4.29
Rot. Bonds4

About 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine

1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine (PubChem CID 105412702) has the molecular formula C13H12BrF2NS and a molecular weight of 332.21 g/mol. Its IUPAC name is 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine
PubChem CID105412702
Molecular FormulaC13H12BrF2NS
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine
SMILESCNC(Cc1cc(F)cc(F)c1)c1csc(Br)c1
InChIInChI=1S/C13H12BrF2NS/c1-17-12(9-5-13(14)18-7-9)4-8-2-10(15)6-11(16)3-8/h2-3,5-7,12,17H,4H2,1H3
InChIKeyPHWTVQFGEGTFGK-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromothiophen-3-yl)-N-ethyl-2-(3-fluorophenyl)ethanamine
CID 105095783
1-(5-bromothiophen-3-yl)-N,3-dimethylbutan-1-amine
CID 105083401
2-(3,5-difluorophenyl)-N-methyl-1-pyrimidin-5-ylethanamine
CID 55078368
1-(3,4-difluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 62802846
2-(3-bromo-5-fluorophenyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 79703082
1-(3-chloro-4-fluorophenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105406135
2-(3,5-difluorophenyl)-N-methyl-1-(1,3-thiazol-5-yl)ethanamine
CID 105406726
1-(5-bromothiophen-3-yl)-N-methyl-2-(2-methyl-1,2,4-triazol-3-yl)ethanamine
CID 105159570
2-(3-bromo-5-fluorophenyl)-N-methyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 105015619
1-(5-bromo-2-methylphenyl)-2-(3,5-difluorophenyl)-N-methylethanamine
CID 105412712
2-(3,5-difluorophenyl)-1-(3-methoxyphenyl)-N-methylethanamine
CID 61496504
2-(3-bromo-5-fluorophenyl)-1-(4-chloro-3-fluorophenyl)-N-methylethanamine
CID 107994476

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine?
The IUPAC name of 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine (CID 105412702) is 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine.
What is the SMILES notation for 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine?
The canonical SMILES for 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine is CNC(Cc1cc(F)cc(F)c1)c1csc(Br)c1.
What is the InChIKey of 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine?
The InChIKey is PHWTVQFGEGTFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NS/c1-17-12(9-5-13(14)18-7-9)4-8-2-10(15)6-11(16)3-8/h2-3,5-7,12,17H,4H2,1H3.
What are the key properties of 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine?
1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine has a molecular weight of 332.21 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-3-yl)-2-(3,5-difluorophenyl)-N-methylethanamine is sourced from PubChem (CID 105412702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).