N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine

C15H22BrF2NS — CID 106942561

IUPACN-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC(C)CC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NS/c1-4-8-19-13(9-20-10(3)5-2)14-12(17)7-6-11(16)15(14)18/h6-7,10,13,19H,4-5,8-9H2,1-3H3
InChIKeyJSUIKELPIMBPRF-UHFFFAOYSA-N
MW366.32 g/mol
LogP5.30
Rot. Bonds8

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

N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine (PubChem CID 106942561) 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-butan-2-ylsulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
PubChem CID106942561
Molecular FormulaC15H22BrF2NS
Molecular Weight366.32 g/mol
Exact Mass365.06
IUPAC NameN-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine
SMILESCCCNC(CSC(C)CC)c1c(F)ccc(Br)c1F
InChIInChI=1S/C15H22BrF2NS/c1-4-8-19-13(9-20-10(3)5-2)14-12(17)7-6-11(16)15(14)18/h6-7,10,13,19H,4-5,8-9H2,1-3H3
InChIKeyJSUIKELPIMBPRF-UHFFFAOYSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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-tert-butylsulfanylethyl]propan-1-amine
CID 106942553
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)-N-ethyl-2-(2-methylpropylsulfanyl)ethanamine
CID 106942556
1-(3-bromo-2,6-difluorophenyl)-N',N'-diethyl-N-propylpropane-1,3-diamine
CID 106942768
1-(3-bromo-2,6-difluorophenyl)-2-ethoxy-N-propylbutan-1-amine
CID 106943029
N-[1-(3-bromo-2,6-difluorophenyl)-2,2-diethoxyethyl]propan-1-amine
CID 106942807
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-2-methoxyethanamine
CID 106942336
1-(3-bromo-2,6-difluorophenyl)-N-ethylheptan-1-amine
CID 106945022
1-(3-bromo-2,6-difluorophenyl)-N-methyl-2-methylsulfanylethanamine
CID 106942409
N-[(3-bromo-2,6-difluorophenyl)-(4-methylcyclohexyl)methyl]propan-1-amine
CID 106942372
(1S)-1-(3-bromo-2,6-difluorophenyl)propan-1-amine;hydrochloride
CID 171224706

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine (CID 106942561) is N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine is CCCNC(CSC(C)CC)c1c(F)ccc(Br)c1F.
What is the InChIKey of N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine?
The InChIKey is JSUIKELPIMBPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrF2NS/c1-4-8-19-13(9-20-10(3)5-2)14-12(17)7-6-11(16)15(14)18/h6-7,10,13,19H,4-5,8-9H2,1-3H3.
What are the key properties of N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine?
N-[1-(3-bromo-2,6-difluorophenyl)-2-butan-2-ylsulfanylethyl]propan-1-amine has a molecular weight of 366.32 g/mol, XLogP of 5.30, 8 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-butan-2-ylsulfanylethyl]propan-1-amine is sourced from PubChem (CID 106942561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).