1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine

C14H21BrFNS — CID 106645644

IUPAC1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
SMILESCCNC(CSCC(C)C)c1cccc(Br)c1F
InChIInChI=1S/C14H21BrFNS/c1-4-17-13(9-18-8-10(2)3)11-6-5-7-12(15)14(11)16/h5-7,10,13,17H,4,8-9H2,1-3H3
InChIKeyZSBKWDXBGHYCAR-UHFFFAOYSA-N
MW334.30 g/mol
LogP4.63
Rot. Bonds7

About 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine

1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine (PubChem CID 106645644) has the molecular formula C14H21BrFNS and a molecular weight of 334.30 g/mol. Its IUPAC name is 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine.

Molecular Properties

Compound Name1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
PubChem CID106645644
Molecular FormulaC14H21BrFNS
Molecular Weight334.30 g/mol
Exact Mass333.06
IUPAC Name1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
SMILESCCNC(CSCC(C)C)c1cccc(Br)c1F
InChIInChI=1S/C14H21BrFNS/c1-4-17-13(9-18-8-10(2)3)11-6-5-7-12(15)14(11)16/h5-7,10,13,17H,4,8-9H2,1-3H3
InChIKeyZSBKWDXBGHYCAR-UHFFFAOYSA-N
XLogP4.63
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106942556
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-fluorophenyl)sulfanylethanamine
CID 106645738
N-ethyl-2-(2-methylpropylsulfanyl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 65134970
1-(2,3-difluorophenyl)-N-ethyl-2-ethylsulfanylethanamine
CID 65128040
1-(3-bromo-2-fluorophenyl)-N-ethyl-4,4-dimethylpentan-1-amine
CID 114020071
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-methylsulfonylethanamine
CID 106647936
1-(3-bromo-2-fluorophenyl)-2-(2,6-dichlorophenyl)-N-ethylethanamine
CID 106645460
1-(3-bromo-2-fluorophenyl)-4-ethoxy-N-ethylbutan-1-amine
CID 106648074
N-[1-(4-bromo-3-chloro-2-fluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 106762580
[1-(2,3-difluorophenyl)-2-(2-methylpropylsulfanyl)ethyl]hydrazine
CID 105226770
N-ethyl-2-ethylsulfanyl-1-(2-fluoro-3-methoxyphenyl)ethanamine
CID 82807322
1-(3-bromo-2-fluorophenyl)-2-(4-chlorophenoxy)-N-ethylethanamine
CID 106648061

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
The IUPAC name of 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine (CID 106645644) is 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine.
What is the SMILES notation for 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
The canonical SMILES for 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine is CCNC(CSCC(C)C)c1cccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
The InChIKey is ZSBKWDXBGHYCAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNS/c1-4-17-13(9-18-8-10(2)3)11-6-5-7-12(15)14(11)16/h5-7,10,13,17H,4,8-9H2,1-3H3.
What are the key properties of 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine?
1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine has a molecular weight of 334.30 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-fluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine is sourced from PubChem (CID 106645644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).