N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine

C13H10Br2F3NOS — CID 107342370

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
SMILESFC(F)(F)Oc1ccc(CNCc2cc(Br)cs2)cc1Br
InChIInChI=1S/C13H10Br2F3NOS/c14-9-4-10(21-7-9)6-19-5-8-1-2-12(11(15)3-8)20-13(16,17)18/h1-4,7,19H,5-6H2
InChIKeyCTTKTZBJMPKDPG-UHFFFAOYSA-N
MW445.10 g/mol
LogP5.46
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine

N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine (PubChem CID 107342370) has the molecular formula C13H10Br2F3NOS and a molecular weight of 445.10 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
PubChem CID107342370
Molecular FormulaC13H10Br2F3NOS
Molecular Weight445.10 g/mol
Exact Mass442.88
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
SMILESFC(F)(F)Oc1ccc(CNCc2cc(Br)cs2)cc1Br
InChIInChI=1S/C13H10Br2F3NOS/c14-9-4-10(21-7-9)6-19-5-8-1-2-12(11(15)3-8)20-13(16,17)18/h1-4,7,19H,5-6H2
InChIKeyCTTKTZBJMPKDPG-UHFFFAOYSA-N
XLogP5.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.10
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380450
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
2-bromo-4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60957070
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
CID 107342366
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
CID 107342475
1-[3-bromo-4-(trifluoromethoxy)phenyl]-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 107342350
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]aniline
CID 107342163
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1-(thiolan-3-yl)methanamine
CID 107342553

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine (CID 107342370) is N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine is FC(F)(F)Oc1ccc(CNCc2cc(Br)cs2)cc1Br.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine?
The InChIKey is CTTKTZBJMPKDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2F3NOS/c14-9-4-10(21-7-9)6-19-5-8-1-2-12(11(15)3-8)20-13(16,17)18/h1-4,7,19H,5-6H2.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine has a molecular weight of 445.10 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine is sourced from PubChem (CID 107342370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).