1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine

C16H16BrF2NS — CID 82954533

IUPAC1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C16H16BrF2NS/c1-3-20-10(2)13-8-11(17)4-7-16(13)21-12-5-6-14(18)15(19)9-12/h4-10,20H,3H2,1-2H3
InChIKeyMROOCBSGLWQSGS-UHFFFAOYSA-N
MW372.28 g/mol
LogP5.55
Rot. Bonds5

About 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine

1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine (PubChem CID 82954533) has the molecular formula C16H16BrF2NS and a molecular weight of 372.28 g/mol. Its IUPAC name is 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine
PubChem CID82954533
Molecular FormulaC16H16BrF2NS
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine
SMILESCCNC(C)c1cc(Br)ccc1Sc1ccc(F)c(F)c1
InChIInChI=1S/C16H16BrF2NS/c1-3-20-10(2)13-8-11(17)4-7-16(13)21-12-5-6-14(18)15(19)9-12/h4-10,20H,3H2,1-2H3
InChIKeyMROOCBSGLWQSGS-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.28
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]-N-ethylethanamine
CID 82969989
N-[1-[5-bromo-2-(3-bromophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 82956925
1-[5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82970086
1-[5-bromo-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82969471
[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]methanol
CID 114062105
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 82963868
1-(4-bromo-2-pyridin-4-ylsulfanylphenyl)-N-ethylethanamine
CID 82969170
1-[5-bromo-2-(2,5-difluorophenoxy)phenyl]-N-ethylethanamine
CID 82953582
1-[1-(5-bromo-2-fluorophenyl)ethylamino]propan-2-ol
CID 81307148
1-(5-bromo-2-fluorophenyl)-N-[(5-bromo-2-fluorophenyl)methyl]ethanamine
CID 82964766
N-[(5-bromo-2-fluorophenyl)-(2,5-difluorophenyl)methyl]ethanamine
CID 43490176
1-(5-bromo-2-fluorophenyl)-N-ethylprop-2-en-1-amine
CID 114894862

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine?
The IUPAC name of 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine (CID 82954533) is 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine?
The canonical SMILES for 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine is CCNC(C)c1cc(Br)ccc1Sc1ccc(F)c(F)c1.
What is the InChIKey of 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine?
The InChIKey is MROOCBSGLWQSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF2NS/c1-3-20-10(2)13-8-11(17)4-7-16(13)21-12-5-6-14(18)15(19)9-12/h4-10,20H,3H2,1-2H3.
What are the key properties of 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine?
1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine has a molecular weight of 372.28 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(3,4-difluorophenyl)sulfanylphenyl]-N-ethylethanamine is sourced from PubChem (CID 82954533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).