N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine

C16H23BrFNS2 — CID 115387292

IUPACN-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Br)C1SCCSC1C
InChIInChI=1S/C16H23BrFNS2/c1-3-6-19-15(16-11(2)20-7-8-21-16)9-12-4-5-13(18)10-14(12)17/h4-5,10-11,15-16,19H,3,6-9H2,1-2H3
InChIKeyUAJYIGPEPZUCSE-UHFFFAOYSA-N
MW392.40 g/mol
LogP4.74
Rot. Bonds6

About N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine

N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine (PubChem CID 115387292) has the molecular formula C16H23BrFNS2 and a molecular weight of 392.40 g/mol. Its IUPAC name is N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
PubChem CID115387292
Molecular FormulaC16H23BrFNS2
Molecular Weight392.40 g/mol
Exact Mass391.04
IUPAC NameN-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)cc1Br)C1SCCSC1C
InChIInChI=1S/C16H23BrFNS2/c1-3-6-19-15(16-11(2)20-7-8-21-16)9-12-4-5-13(18)10-14(12)17/h4-5,10-11,15-16,19H,3,6-9H2,1-2H3
InChIKeyUAJYIGPEPZUCSE-UHFFFAOYSA-N
XLogP4.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine with MolForge

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Related Compounds

N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387355
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387455
1-(2-bromo-4-fluorophenyl)-N-propylbutan-2-amine
CID 62601157
N-[1-(3-methyl-1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]propan-1-amine
CID 115387442
N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387328
N-[2-(2-bromo-4-fluorophenyl)-1-(oxan-2-yl)ethyl]propan-1-amine
CID 115843320
N-[2-(2-bromo-5-fluorophenyl)-1-(2-methylcyclopropyl)ethyl]propan-1-amine
CID 65419774
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387938
1-(2-bromo-4-fluorophenyl)-N-propylheptan-2-amine
CID 115843240
N-[2-(2-bromo-4-fluorophenyl)-1-phenylethyl]propan-1-amine
CID 63413016
1-(2-bromo-4-fluorophenyl)-4-ethoxy-N-propylbutan-2-amine
CID 105136270
1-(2-bromo-4-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105136340

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine (CID 115387292) is N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)cc1Br)C1SCCSC1C.
What is the InChIKey of N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
The InChIKey is UAJYIGPEPZUCSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNS2/c1-3-6-19-15(16-11(2)20-7-8-21-16)9-12-4-5-13(18)10-14(12)17/h4-5,10-11,15-16,19H,3,6-9H2,1-2H3.
What are the key properties of N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine?
N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine has a molecular weight of 392.40 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 115387292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).