1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine

C14H20BrF2NS — CID 106942556

IUPAC1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
SMILESCCNC(CSCC(C)C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H20BrF2NS/c1-4-18-12(8-19-7-9(2)3)13-11(16)6-5-10(15)14(13)17/h5-6,9,12,18H,4,7-8H2,1-3H3
InChIKeyKZPANZPKBFGOOT-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.77
Rot. Bonds7

About 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine

1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine (PubChem CID 106942556) has the molecular formula C14H20BrF2NS and a molecular weight of 352.29 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
PubChem CID106942556
Molecular FormulaC14H20BrF2NS
Molecular Weight352.29 g/mol
Exact Mass351.05
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
SMILESCCNC(CSCC(C)C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C14H20BrF2NS/c1-4-18-12(8-19-7-9(2)3)13-11(16)6-5-10(15)14(13)17/h5-6,9,12,18H,4,7-8H2,1-3H3
InChIKeyKZPANZPKBFGOOT-UHFFFAOYSA-N
XLogP4.77
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.77
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-ethyl-2-methoxyethanamine
CID 106942336
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106645644
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 106942324
N-ethyl-2-(2-methylpropylsulfanyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 65134970
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
CID 106942561
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine
CID 106942409
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-ethyl-3-methylbutan-1-amine
CID 106943041
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(oxolan-2-yl)ethanamine
CID 106942259
N-[(3-bromo-2,6-difluorophenyl)-(4-chlorophenyl)methyl]ethanamine
CID 106942191
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 106944839

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine (CID 106942556) is 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine is CCNC(CSCC(C)C)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
The InChIKey is KZPANZPKBFGOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF2NS/c1-4-18-12(8-19-7-9(2)3)13-11(16)6-5-10(15)14(13)17/h5-6,9,12,18H,4,7-8H2,1-3H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine has a molecular weight of 352.29 g/mol, XLogP of 4.77, 7 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-ethyl-2-(2-methylpropylsulfanyl)ethanamine is sourced from PubChem (CID 106942556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).