1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine

C10H12BrF2NS — CID 106944684

IUPAC1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C10H12BrF2NS/c1-15-5-4-8(14)9-7(12)3-2-6(11)10(9)13/h2-3,8H,4-5,14H2,1H3
InChIKeyUHPLXIOSQQSDSK-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.48
Rot. Bonds4

About 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine

1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine (PubChem CID 106944684) has the molecular formula C10H12BrF2NS and a molecular weight of 296.18 g/mol. Its IUPAC name is 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine
PubChem CID106944684
Molecular FormulaC10H12BrF2NS
Molecular Weight296.18 g/mol
Exact Mass294.98
IUPAC Name1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine
SMILESCSCCC(N)c1c(F)ccc(Br)c1F
InChIInChI=1S/C10H12BrF2NS/c1-15-5-4-8(14)9-7(12)3-2-6(11)10(9)13/h2-3,8H,4-5,14H2,1H3
InChIKeyUHPLXIOSQQSDSK-UHFFFAOYSA-N
XLogP3.48
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(3-bromo-2,6-difluorophenyl)-4-methylpentan-1-amine
CID 171205160
1-(3-bromo-2,6-difluorophenyl)pentan-1-amine
CID 103947002
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706
1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
CID 106942551
(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313666
(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropan-1-amine;hydrochloride
CID 171313035
3-amino-3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 117449262
1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine
CID 106942409
1-(3-bromo-2,6-difluorophenyl)-2-(2-methylphenyl)ethanamine
CID 106942346
ethyl (3R)-3-amino-3-(3-bromo-2,6-difluorophenyl)propanoate
CID 171205164
(3R)-3-amino-3-(3,6-dibromo-2-fluorophenyl)propan-1-ol
CID 130804227
2-(3-bromo-2,6-difluorophenyl)propan-1-amine
CID 106943854

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine?
The IUPAC name of 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine (CID 106944684) is 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine.
What is the SMILES notation for 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine?
The canonical SMILES for 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine is CSCCC(N)c1c(F)ccc(Br)c1F.
What is the InChIKey of 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine?
The InChIKey is UHPLXIOSQQSDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2NS/c1-15-5-4-8(14)9-7(12)3-2-6(11)10(9)13/h2-3,8H,4-5,14H2,1H3.
What are the key properties of 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine?
1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine has a molecular weight of 296.18 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,6-difluorophenyl)-3-methylsulfanylpropan-1-amine is sourced from PubChem (CID 106944684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).