N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine

C15H21BrFNS2 — CID 115387455

IUPACN-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1F)C1SCCSC1C
InChIInChI=1S/C15H21BrFNS2/c1-3-6-18-14(15-10(2)19-7-8-20-15)12-9-11(16)4-5-13(12)17/h4-5,9-10,14-15,18H,3,6-8H2,1-2H3
InChIKeyUWBRXSTWLNHERP-UHFFFAOYSA-N
MW378.38 g/mol
LogP4.87
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine

N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine (PubChem CID 115387455) has the molecular formula C15H21BrFNS2 and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
PubChem CID115387455
Molecular FormulaC15H21BrFNS2
Molecular Weight378.38 g/mol
Exact Mass377.03
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1F)C1SCCSC1C
InChIInChI=1S/C15H21BrFNS2/c1-3-6-18-14(15-10(2)19-7-8-20-15)12-9-11(16)4-5-13(12)17/h4-5,9-10,14-15,18H,3,6-8H2,1-2H3
InChIKeyUWBRXSTWLNHERP-UHFFFAOYSA-N
XLogP4.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(2-bromo-4-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387292
N-[2-(2-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387355
N-[(2,4-difluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 115387104
N-[(4-ethoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387279
1-(5-bromo-2-fluorophenyl)-N-propylbutan-1-amine
CID 79742839
N-[2-(2-chloro-6-fluorophenyl)-1-(3-methyl-1,4-dithian-2-yl)ethyl]propan-1-amine
CID 115387328
N-[(4-bromo-1-methylpyrazol-5-yl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 114659560
N-[(3-methyl-1,4-dithian-2-yl)-(6-methyl-3-pyridinyl)methyl]propan-1-amine
CID 115387398
N-[1-(5-bromo-2-fluorophenyl)-2-cyclohexylethyl]propan-1-amine
CID 114895057
N-[(3-ethyl-1,4-dithian-2-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 115388258
N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105167473
N-[(5,6-dimethyl-1,4-dithian-2-yl)-(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 103346428

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine (CID 115387455) is N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1F)C1SCCSC1C.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
The InChIKey is UWBRXSTWLNHERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNS2/c1-3-6-18-14(15-10(2)19-7-8-20-15)12-9-11(16)4-5-13(12)17/h4-5,9-10,14-15,18H,3,6-8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine has a molecular weight of 378.38 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 115387455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).