3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine

C11H15BrFNS — CID 66226350

IUPAC3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1cc(F)ccc1Br
InChIInChI=1S/C11H15BrFNS/c1-8(5-14)6-15-7-9-4-10(13)2-3-11(9)12/h2-4,8H,5-7,14H2,1H3
InChIKeySRGKWMHDVALUNM-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.42
Rot. Bonds5

About 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine

3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine (PubChem CID 66226350) has the molecular formula C11H15BrFNS and a molecular weight of 292.22 g/mol. Its IUPAC name is 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
PubChem CID66226350
Molecular FormulaC11H15BrFNS
Molecular Weight292.22 g/mol
Exact Mass291.01
IUPAC Name3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1cc(F)ccc1Br
InChIInChI=1S/C11H15BrFNS/c1-8(5-14)6-15-7-9-4-10(13)2-3-11(9)12/h2-4,8H,5-7,14H2,1H3
InChIKeySRGKWMHDVALUNM-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-bromo-5-fluorophenyl)methylsulfanyl]propan-2-amine
CID 66217735
3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66227194
2-[(3-amino-2-methylpropyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 66225641
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine
CID 66218498
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
2-[(2-bromo-5-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 83160097
3-[(2-chloro-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-ol
CID 102604918
3-(2-bromo-4-fluorophenoxy)-2-methylpropan-1-amine
CID 43531039
1-(2-bromo-5-fluorophenyl)-3-tert-butylsulfanylpropan-2-amine
CID 65132660
3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 62505348
(2S)-3-(2,5-difluorophenyl)-2-methylpropan-1-amine
CID 94460708
4-[(2-bromo-5-fluorophenyl)methylsulfanyl]-3-fluoroaniline
CID 43303356

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine (CID 66226350) is 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine is CC(CN)CSCc1cc(F)ccc1Br.
What is the InChIKey of 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The InChIKey is SRGKWMHDVALUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFNS/c1-8(5-14)6-15-7-9-4-10(13)2-3-11(9)12/h2-4,8H,5-7,14H2,1H3.
What are the key properties of 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine has a molecular weight of 292.22 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66226350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).