N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine

C12H16BrF2NOS — CID 106263758

IUPACN-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NOS/c1-8(5-6-18(2)17)16-7-9-11(14)4-3-10(13)12(9)15/h3-4,8,16H,5-7H2,1-2H3
InChIKeyIJNHDGYSHYLRCS-UHFFFAOYSA-N
MW340.23 g/mol
LogP2.97
Rot. Bonds6

About N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine

N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 106263758) has the molecular formula C12H16BrF2NOS and a molecular weight of 340.23 g/mol. Its IUPAC name is N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID106263758
Molecular FormulaC12H16BrF2NOS
Molecular Weight340.23 g/mol
Exact Mass339.01
IUPAC NameN-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1c(F)ccc(Br)c1F
InChIInChI=1S/C12H16BrF2NOS/c1-8(5-6-18(2)17)16-7-9-11(14)4-3-10(13)12(9)15/h3-4,8,16H,5-7H2,1-2H3
InChIKeyIJNHDGYSHYLRCS-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.23
LogP ≤ 52.97
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-[(2-chloro-6-fluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115688164
4-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-N,1-N-diethylpentane-1,4-diamine
CID 106263121
N-[(3,5-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine
CID 115768175
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263328
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-phenylethanamine
CID 106263465
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-bromophenyl)ethanamine
CID 106263598
N-[(3-bromo-2,6-difluorophenyl)methyl]hexan-3-amine
CID 106263388
(1R)-N-[(3-bromo-2,6-difluorophenyl)methyl]-1-thiophen-2-ylethanamine
CID 114165699
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 106263340
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylpropan-1-amine
CID 106942499
N-[(3-bromo-2,6-difluorophenyl)methyl]-1-chloro-4-methylpentan-2-amine
CID 106272310
N-[(3-bromo-2,6-difluorophenyl)methyl]-2-chloropropan-1-amine
CID 106272287

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine (CID 106263758) is N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine is CC(CCS(C)=O)NCc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is IJNHDGYSHYLRCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF2NOS/c1-8(5-6-18(2)17)16-7-9-11(14)4-3-10(13)12(9)15/h3-4,8,16H,5-7H2,1-2H3.
What are the key properties of N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(3-bromo-2,6-difluorophenyl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 340.23 g/mol, XLogP of 2.97, 6 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]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 106263758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).