1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine

C13H12Br2FNS — CID 79706654

IUPAC1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine
SMILESCN(Cc1cc(F)cc(Br)c1)Cc1csc(Br)c1
InChIInChI=1S/C13H12Br2FNS/c1-17(7-10-4-13(15)18-8-10)6-9-2-11(14)5-12(16)3-9/h2-5,8H,6-7H2,1H3
InChIKeyONRLTCNUKQCPOP-UHFFFAOYSA-N
MW393.12 g/mol
LogP5.04
Rot. Bonds4

About 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine

1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine (PubChem CID 79706654) has the molecular formula C13H12Br2FNS and a molecular weight of 393.12 g/mol. Its IUPAC name is 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine
PubChem CID79706654
Molecular FormulaC13H12Br2FNS
Molecular Weight393.12 g/mol
Exact Mass390.90
IUPAC Name1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine
SMILESCN(Cc1cc(F)cc(Br)c1)Cc1csc(Br)c1
InChIInChI=1S/C13H12Br2FNS/c1-17(7-10-4-13(15)18-8-10)6-9-2-11(14)5-12(16)3-9/h2-5,8H,6-7H2,1H3
InChIKeyONRLTCNUKQCPOP-UHFFFAOYSA-N
XLogP5.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.12
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline
CID 106530373
N'-[(3-bromo-5-fluorophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79706521
1-[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 62035798
2-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpropan-1-amine
CID 80666711
4-[(5-bromothiophen-3-yl)methyl-methylamino]-1-(4-fluorophenyl)butan-1-one
CID 62035991
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 76910054
N-[(5-bromothiophen-3-yl)methyl]-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 54982580
3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pentan-3-ol
CID 115919436
6-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]-N-methylpyridin-2-amine
CID 79244017
N-[(3-bromo-5-fluorophenyl)methyl]-N-methylpentan-3-amine
CID 79706560
4-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]pyridin-2-amine
CID 62464675
1-(5-bromothiophen-3-yl)-N-[(5-chloro-1,3,4-thiadiazol-2-yl)methyl]-N-methylmethanamine
CID 80609531

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine?
The IUPAC name of 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine (CID 79706654) is 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine.
What is the SMILES notation for 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine?
The canonical SMILES for 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine is CN(Cc1cc(F)cc(Br)c1)Cc1csc(Br)c1.
What is the InChIKey of 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine?
The InChIKey is ONRLTCNUKQCPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2FNS/c1-17(7-10-4-13(15)18-8-10)6-9-2-11(14)5-12(16)3-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine?
1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine has a molecular weight of 393.12 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-fluorophenyl)-N-[(5-bromothiophen-3-yl)methyl]-N-methylmethanamine is sourced from PubChem (CID 79706654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).