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

C15H21BrFNS — CID 80626635

IUPACN-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)C1CCCS1
InChIInChI=1S/C15H21BrFNS/c1-2-7-18-14(15-4-3-8-19-15)10-11-5-6-13(17)12(16)9-11/h5-6,9,14-15,18H,2-4,7-8,10H2,1H3
InChIKeyKWFZDWFLTMNWHO-UHFFFAOYSA-N
MW346.31 g/mol
LogP4.39
Rot. Bonds6

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

N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine (PubChem CID 80626635) has the molecular formula C15H21BrFNS and a molecular weight of 346.31 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
PubChem CID80626635
Molecular FormulaC15H21BrFNS
Molecular Weight346.31 g/mol
Exact Mass345.06
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(F)c(Br)c1)C1CCCS1
InChIInChI=1S/C15H21BrFNS/c1-2-7-18-14(15-4-3-8-19-15)10-11-5-6-13(17)12(16)9-11/h5-6,9,14-15,18H,2-4,7-8,10H2,1H3
InChIKeyKWFZDWFLTMNWHO-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626648
N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 103040343
N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627216
N-[2-(3-bromo-4-fluorophenyl)-1-(4-methylcyclohexyl)ethyl]propan-1-amine
CID 63415531
N-[2-(2,5-difluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626944
N-[2-(2,5-dichlorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626755
N-[2-(3,4-difluorophenyl)-1-(1,4-dithian-2-yl)ethyl]propan-1-amine
CID 82923269
N-[2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627452
N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626607
N-[2-(2,4-dichlorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626945
N-[1-(thian-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80626191
N-[2-(1-methylpyrazol-4-yl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627528

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine (CID 80626635) is N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(F)c(Br)c1)C1CCCS1.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The InChIKey is KWFZDWFLTMNWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNS/c1-2-7-18-14(15-4-3-8-19-15)10-11-5-6-13(17)12(16)9-11/h5-6,9,14-15,18H,2-4,7-8,10H2,1H3.
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine has a molecular weight of 346.31 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 80626635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).