N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

C15H21BrFNS — CID 105167473

IUPACN-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1F)C1(C)CCCS1
InChIInChI=1S/C15H21BrFNS/c1-3-8-18-14(15(2)7-4-9-19-15)12-10-11(16)5-6-13(12)17/h5-6,10,14,18H,3-4,7-9H2,1-2H3
InChIKeyYNOQFURYQOFJOK-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.91
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine

N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (PubChem CID 105167473) has the molecular formula C15H21BrFNS and a molecular weight of 346.31 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
PubChem CID105167473
Molecular FormulaC15H21BrFNS
Molecular Weight346.31 g/mol
Exact Mass345.06
IUPAC NameN-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)ccc1F)C1(C)CCCS1
InChIInChI=1S/C15H21BrFNS/c1-3-8-18-14(15(2)7-4-9-19-15)12-10-11(16)5-6-13(12)17/h5-6,10,14,18H,3-4,7-9H2,1-2H3
InChIKeyYNOQFURYQOFJOK-UHFFFAOYSA-N
XLogP4.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]hydrazine
CID 105323190
N-[(2-methylthiolan-2-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 105100681
N-[(3-fluoro-5-methylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105170078
N-[(5-bromo-2-fluorophenyl)-(1-ethylcyclopentyl)methyl]ethanamine
CID 105011844
N-[2-(2,4-difluorophenyl)-1-(2-methylthiolan-2-yl)ethyl]propan-1-amine
CID 105117632
1-(5-bromo-2-fluorophenyl)-N-propylbutan-1-amine
CID 79742839
1-[1-(aminomethyl)cyclobutyl]-1-(5-bromo-2-fluorophenyl)-N-methylmethanamine
CID 116958816
N-[(3-cyclobutylphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105189636
N-[(5-bromo-2-fluorophenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methyl]propan-1-amine
CID 105011777
N-[(5-bromo-2-fluorophenyl)-(3-methyl-1,4-dithian-2-yl)methyl]propan-1-amine
CID 115387455
[(5-bromo-2-fluorophenyl)-(1-methylcyclopentyl)methyl]hydrazine
CID 105323101
N-[(1-methylpyrazol-4-yl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105104750

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine (CID 105167473) is N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)ccc1F)C1(C)CCCS1.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
The InChIKey is YNOQFURYQOFJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNS/c1-3-8-18-14(15(2)7-4-9-19-15)12-10-11(16)5-6-13(12)17/h5-6,10,14,18H,3-4,7-9H2,1-2H3.
What are the key properties of N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine?
N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine has a molecular weight of 346.31 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 105167473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).