2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine

C10H12BrF2NS — CID 106264259

IUPAC2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
SMILESCC(CN)SCc1c(F)ccc(Br)c1F
InChIInChI=1S/C10H12BrF2NS/c1-6(4-14)15-5-7-9(12)3-2-8(11)10(7)13/h2-3,6H,4-5,14H2,1H3
InChIKeyPHMJZIJTTQHMFW-UHFFFAOYSA-N
MW296.18 g/mol
LogP3.31
Rot. Bonds4

About 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine

2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine (PubChem CID 106264259) has the molecular formula C10H12BrF2NS and a molecular weight of 296.18 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
PubChem CID106264259
Molecular FormulaC10H12BrF2NS
Molecular Weight296.18 g/mol
Exact Mass294.98
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine
SMILESCC(CN)SCc1c(F)ccc(Br)c1F
InChIInChI=1S/C10H12BrF2NS/c1-6(4-14)15-5-7-9(12)3-2-8(11)10(7)13/h2-3,6H,4-5,14H2,1H3
InChIKeyPHMJZIJTTQHMFW-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
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

3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]butan-2-ol
CID 106264831
4-(3-bromo-2,6-difluorophenyl)-3-methylbutan-1-amine
CID 106273281
4-(3-bromo-2,6-difluorophenyl)butan-2-amine
CID 106943489
3-(3-bromo-2,6-difluorophenyl)-2-fluoropropan-1-amine
CID 106273471
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-6-methylaniline
CID 106264276
1-bromo-2,4-difluoro-3-(propylsulfanylmethyl)benzene
CID 106270117
2-(3-bromo-2,6-difluorophenyl)propan-1-amine
CID 106943854
3-[(2,3,4,5,6-pentafluorophenyl)methylsulfanyl]butan-1-amine
CID 66228124
2-(aminomethyl)-3-(3-bromo-2,6-difluorophenyl)propan-1-ol
CID 106272227
3-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-2-methylfuran
CID 106270313
1-(3-bromo-2,6-difluorophenyl)-3-(2-methylpropylsulfanyl)propan-2-amine
CID 106267503
1-bromo-3-(2-chloroethylsulfanylmethyl)-2,4-difluorobenzene
CID 106274003

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine (CID 106264259) is 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine is CC(CN)SCc1c(F)ccc(Br)c1F.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine?
The InChIKey is PHMJZIJTTQHMFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF2NS/c1-6(4-14)15-5-7-9(12)3-2-8(11)10(7)13/h2-3,6H,4-5,14H2,1H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine?
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine has a molecular weight of 296.18 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]propan-1-amine is sourced from PubChem (CID 106264259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).