N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine

C15H22BrF2NS — CID 106942553

IUPACN-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NS/c1-5-8-19-12(9-20-15(2,3)4)13-11(17)7-6-10(16)14(13)18/h6-7,12,19H,5,8-9H2,1-4H3
InChIKeyIIALHHSSHLHYMD-UHFFFAOYSA-N
MW366.32 g/mol
LogP5.30
Rot. Bonds6

About N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine

N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine (PubChem CID 106942553) has the molecular formula C15H22BrF2NS and a molecular weight of 366.32 g/mol. Its IUPAC name is N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
PubChem CID106942553
Molecular FormulaC15H22BrF2NS
Molecular Weight366.32 g/mol
Exact Mass365.06
IUPAC NameN-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC(C)(C)C)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NS/c1-5-8-19-12(9-20-15(2,3)4)13-11(17)7-6-10(16)14(13)18/h6-7,12,19H,5,8-9H2,1-4H3
InChIKeyIIALHHSSHLHYMD-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.32
LogP ≤ 55.30
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

N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
CID 106942561
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
1-(3-bromo-2,6-difluorophenyl)-N',N'-dimethyl-N-propylpropane-1,3-diamine
CID 106942928
1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethanamine
CID 106942551
N-[2-tert-butylsulfanyl-1-(3,4-difluorophenyl)ethyl]propan-1-amine
CID 65132803
1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 106942768
N-[2-tert-butylsulfanyl-1-(3,5-difluorophenyl)ethyl]propan-1-amine
CID 65132746
N-[2-tert-butylsulfanyl-1-(4-fluorophenyl)ethyl]propan-1-amine
CID 65132971
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106942556
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807
2-tert-butylsulfanyl-1-(2,6-difluorophenyl)-N-ethylethanamine
CID 65133111
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine (CID 106942553) is N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine is CCCNC(CSC(C)(C)C)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine?
The InChIKey is IIALHHSSHLHYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NS/c1-5-8-19-12(9-20-15(2,3)4)13-11(17)7-6-10(16)14(13)18/h6-7,12,19H,5,8-9H2,1-4H3.
What are the key properties of N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine?
N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine has a molecular weight of 366.32 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-2,6-difluorophenyl)-2-tert-butylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 106942553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).