2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine

C12H17BrFNS — CID 105424604

IUPAC2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine
SMILESCNCC(F)c1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-8(2)16-12-5-4-9(6-10(12)13)11(14)7-15-3/h4-6,8,11,15H,7H2,1-3H3
InChIKeyWAAPGPZFJSFUOL-UHFFFAOYSA-N
MW306.24 g/mol
LogP4.18
Rot. Bonds5

About 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine

2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine (PubChem CID 105424604) has the molecular formula C12H17BrFNS and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine.

Molecular Properties

Compound Name2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine
PubChem CID105424604
Molecular FormulaC12H17BrFNS
Molecular Weight306.24 g/mol
Exact Mass305.02
IUPAC Name2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine
SMILESCNCC(F)c1ccc(SC(C)C)c(Br)c1
InChIInChI=1S/C12H17BrFNS/c1-8(2)16-12-5-4-9(6-10(12)13)11(14)7-15-3/h4-6,8,11,15H,7H2,1-3H3
InChIKeyWAAPGPZFJSFUOL-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 78951403
1-(3-bromo-4-propan-2-ylsulfanylphenyl)-N-methylmethanamine
CID 84713900
2-amino-1-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468734
2-amino-2-(3-bromo-4-propan-2-ylsulfanylphenyl)ethanol
CID 117468737
2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2,2-difluoro-N-methylethanamine
CID 105424622
2-(3,4-dibromophenyl)-N-methylpropan-1-amine
CID 105424502
2-(3-bromo-4-methylsulfanylphenyl)-2-fluoroethanamine
CID 105424599
1-(3-fluoro-4-propan-2-ylsulfanylphenyl)-N-methylethanamine
CID 60884307
2-fluoro-N-methyl-2-pyridin-4-ylethanamine
CID 83853523
(1S)-1-(3-bromo-4-butan-2-ylsulfanylphenyl)ethanamine
CID 63370316
2-(3-chloro-4-methylsulfonylphenyl)-2-fluoro-N-methylethanamine
CID 105424704
2-[3-bromo-4-(2-methylpropyl)phenyl]-N-methylpropan-1-amine
CID 105424666

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine?
The IUPAC name of 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine (CID 105424604) is 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine.
What is the SMILES notation for 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine?
The canonical SMILES for 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine is CNCC(F)c1ccc(SC(C)C)c(Br)c1.
What is the InChIKey of 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine?
The InChIKey is WAAPGPZFJSFUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNS/c1-8(2)16-12-5-4-9(6-10(12)13)11(14)7-15-3/h4-6,8,11,15H,7H2,1-3H3.
What are the key properties of 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine?
2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine has a molecular weight of 306.24 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-propan-2-ylsulfanylphenyl)-2-fluoro-N-methylethanamine is sourced from PubChem (CID 105424604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).