1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

C13H16BrF2NS — CID 106263585

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2c(F)ccc(Br)c2F)CCCS1
InChIInChI=1S/C13H16BrF2NS/c1-13(5-2-6-18-13)8-17-7-9-11(15)4-3-10(14)12(9)16/h3-4,17H,2,5-8H2,1H3
InChIKeyYOHRBGCSAZCDTK-UHFFFAOYSA-N
MW336.25 g/mol
LogP4.10
Rot. Bonds4

About 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine

1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (PubChem CID 106263585) has the molecular formula C13H16BrF2NS and a molecular weight of 336.25 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
PubChem CID106263585
Molecular FormulaC13H16BrF2NS
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
SMILESCC1(CNCc2c(F)ccc(Br)c2F)CCCS1
InChIInChI=1S/C13H16BrF2NS/c1-13(5-2-6-18-13)8-17-7-9-11(15)4-3-10(14)12(9)16/h3-4,17H,2,5-8H2,1H3
InChIKeyYOHRBGCSAZCDTK-UHFFFAOYSA-N
XLogP4.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 114165735
1-(3-bromo-2,6-difluorophenyl)-N-[(1-methylcyclopentyl)methyl]methanamine
CID 114165676
1-(4-bromo-2-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528679
1-(3-bromo-2,6-difluorophenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 106272393
N-[(2-methylthiolan-2-yl)methyl]-1-(2,3,6-trichlorophenyl)methanamine
CID 80726014
1-(2-chloro-3-fluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 112652185
2-bromo-4-[[(2-methylthiolan-2-yl)methylamino]methyl]phenol
CID 80723443
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methyl]ethanamine
CID 106271392
[2-(3-bromo-2,6-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]hydrazine
CID 106271374
1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 106263515
[5-[[(2-methylthiolan-2-yl)methylamino]methyl]furan-2-yl]methanol
CID 80528732
1-(5-ethylthiophen-2-yl)-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80528559

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine (CID 106263585) is 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is CC1(CNCc2c(F)ccc(Br)c2F)CCCS1.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
The InChIKey is YOHRBGCSAZCDTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NS/c1-13(5-2-6-18-13)8-17-7-9-11(15)4-3-10(14)12(9)16/h3-4,17H,2,5-8H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine?
1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine has a molecular weight of 336.25 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-N-[(2-methylthiolan-2-yl)methyl]methanamine is sourced from PubChem (CID 106263585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).