N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine

C13H16BrF2NS — CID 106263755

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine
SMILESFc1ccc(Br)c(F)c1CNCC1CCSCC1
InChIInChI=1S/C13H16BrF2NS/c14-11-1-2-12(15)10(13(11)16)8-17-7-9-3-5-18-6-4-9/h1-2,9,17H,3-8H2
InChIKeyVMLSJOWERZHUGN-UHFFFAOYSA-N
MW336.25 g/mol
LogP3.96
Rot. Bonds4

About N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine (PubChem CID 106263755) has the molecular formula C13H16BrF2NS and a molecular weight of 336.25 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine
PubChem CID106263755
Molecular FormulaC13H16BrF2NS
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine
SMILESFc1ccc(Br)c(F)c1CNCC1CCSCC1
InChIInChI=1S/C13H16BrF2NS/c14-11-1-2-12(15)10(13(11)16)8-17-7-9-3-5-18-6-4-9/h1-2,9,17H,3-8H2
InChIKeyVMLSJOWERZHUGN-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
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

N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thiolan-2-yl)methanamine
CID 106263581
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(1,4-dithian-2-yl)methanamine
CID 114165712
2-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106263498
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 106263727
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(2-methylcyclohexyl)methanamine
CID 106263351
1-(3-bromo-2,6-difluorophenyl)-N-methyl-3-(thian-4-yl)propan-2-amine
CID 106274149
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-cyclopentylpropan-1-amine
CID 106263912
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-(4-methylcyclohexyl)ethanamine
CID 106263478
1-[[(3-bromo-2,6-difluorophenyl)methylamino]methyl]-4-ethylcyclohexan-1-ol
CID 106263515
N-[(5-bromo-2-fluorophenyl)methyl]-1-(thiolan-3-yl)methanamine
CID 107131948
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106263936

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine (CID 106263755) is N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine is Fc1ccc(Br)c(F)c1CNCC1CCSCC1.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine?
The InChIKey is VMLSJOWERZHUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NS/c14-11-1-2-12(15)10(13(11)16)8-17-7-9-3-5-18-6-4-9/h1-2,9,17H,3-8H2.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine has a molecular weight of 336.25 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(thian-4-yl)methanamine is sourced from PubChem (CID 106263755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).