1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine

C10H13BrFNS — CID 66218498

IUPAC1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCc1ccc(F)cc1Br
InChIInChI=1S/C10H13BrFNS/c1-7(13)5-14-6-8-2-3-9(12)4-10(8)11/h2-4,7H,5-6,13H2,1H3
InChIKeyJYPDXIRXUPSHSG-UHFFFAOYSA-N
MW278.19 g/mol
LogP3.17
Rot. Bonds4

About 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine

1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine (PubChem CID 66218498) has the molecular formula C10H13BrFNS and a molecular weight of 278.19 g/mol. Its IUPAC name is 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine.

Molecular Properties

Compound Name1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine
PubChem CID66218498
Molecular FormulaC10H13BrFNS
Molecular Weight278.19 g/mol
Exact Mass276.99
IUPAC Name1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine
SMILESCC(N)CSCc1ccc(F)cc1Br
InChIInChI=1S/C10H13BrFNS/c1-7(13)5-14-6-8-2-3-9(12)4-10(8)11/h2-4,7H,5-6,13H2,1H3
InChIKeyJYPDXIRXUPSHSG-UHFFFAOYSA-N
XLogP3.17
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.19
LogP ≤ 53.17
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
5-(2-bromo-4-fluorophenyl)-4,4-dimethylpentan-2-amine
CID 64716995
1-(2-bromo-4-fluorophenyl)-3-ethylsulfanylpropan-2-amine
CID 65128193
3-[(2-bromo-5-fluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226350
1-[(2-bromo-4-fluorophenyl)methylsulfonyl]propan-2-amine
CID 81189216
3-[(2-bromo-4-fluorophenyl)methylsulfanyl]butanoic acid
CID 66138492
3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66227194
(2S)-1-(2-bromo-5-fluorophenyl)propan-2-amine
CID 71270516
3-fluoro-4-(2-methylpropylsulfanylmethyl)aniline
CID 64770636
2-bromo-4-fluoro-1-[(2-methylphenyl)sulfanylmethyl]benzene
CID 55191860
[1-(2-bromo-4-fluorophenyl)-3-ethylsulfanylpropan-2-yl]hydrazine
CID 105225306
1-[(4-bromo-2-nitrophenyl)methylsulfanyl]propan-2-amine
CID 114381702

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine?
The IUPAC name of 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine (CID 66218498) is 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine.
What is the SMILES notation for 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine?
The canonical SMILES for 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine is CC(N)CSCc1ccc(F)cc1Br.
What is the InChIKey of 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine?
The InChIKey is JYPDXIRXUPSHSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFNS/c1-7(13)5-14-6-8-2-3-9(12)4-10(8)11/h2-4,7H,5-6,13H2,1H3.
What are the key properties of 1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine?
1-[(2-bromo-4-fluorophenyl)methylsulfanyl]propan-2-amine has a molecular weight of 278.19 g/mol, XLogP of 3.17, 4 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)methylsulfanyl]propan-2-amine is sourced from PubChem (CID 66218498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).