1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine

C13H15BrFNS — CID 103902539

IUPAC1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNS/c1-3-7-17-8-6-16-10(2)12-5-4-11(15)9-13(12)14/h1,4-5,9-10,16H,6-8H2,2H3
InChIKeyMHHMZTNOJZJTIO-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.61
Rot. Bonds6

About 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine

1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine (PubChem CID 103902539) has the molecular formula C13H15BrFNS and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
PubChem CID103902539
Molecular FormulaC13H15BrFNS
Molecular Weight316.24 g/mol
Exact Mass315.01
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
SMILESC#CCSCCNC(C)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNS/c1-3-7-17-8-6-16-10(2)12-5-4-11(15)9-13(12)14/h1,4-5,9-10,16H,6-8H2,2H3
InChIKeyMHHMZTNOJZJTIO-UHFFFAOYSA-N
XLogP3.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-bromo-4-fluorophenyl)ethyl]-2-methyl-3-methylsulfanylpropan-1-amine
CID 113261530
N-[1-(2-bromo-4-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 103775462
1-(2-bromo-4-fluorophenyl)-N-[2-(5-bromothiophen-2-yl)ethyl]ethanamine
CID 106043231
1-(2,5-dimethylfuran-3-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 107093826
N-[1-(2-bromo-4-fluorophenyl)ethyl]-5,5,5-trifluoropentan-1-amine
CID 103904216
N-[1-(2-bromo-4-fluorophenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 103775939
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 115668118
4-[2-[1-(2-bromo-4-fluorophenyl)ethylamino]ethyl]phenol
CID 103779130
1-(2-bromo-4-fluorophenyl)-N-(2-ethylsulfinylethyl)ethanamine
CID 103783157
2-bromo-N-[1-(2-bromo-4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 115717189
N-benzyl-1-(2-bromo-4-fluorophenyl)ethanamine
CID 103775782
1-(2-bromo-4-fluorophenyl)-N-(2-pyrazol-1-ylethyl)ethanamine
CID 103901299

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine (CID 103902539) is 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine is C#CCSCCNC(C)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
The InChIKey is MHHMZTNOJZJTIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNS/c1-3-7-17-8-6-16-10(2)12-5-4-11(15)9-13(12)14/h1,4-5,9-10,16H,6-8H2,2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine?
1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine has a molecular weight of 316.24 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine is sourced from PubChem (CID 103902539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).