1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine

C17H19BrFNS — CID 79697398

IUPAC1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(SCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C17H19BrFNS/c1-3-20-12(2)14-4-6-17(7-5-14)21-11-13-8-15(18)10-16(19)9-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyXLZBZDRZUGFMSU-UHFFFAOYSA-N
MW368.32 g/mol
LogP5.55
Rot. Bonds6

About 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine

1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine (PubChem CID 79697398) has the molecular formula C17H19BrFNS and a molecular weight of 368.32 g/mol. Its IUPAC name is 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
PubChem CID79697398
Molecular FormulaC17H19BrFNS
Molecular Weight368.32 g/mol
Exact Mass367.04
IUPAC Name1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(SCc2cc(F)cc(Br)c2)cc1
InChIInChI=1S/C17H19BrFNS/c1-3-20-12(2)14-4-6-17(7-5-14)21-11-13-8-15(18)10-16(19)9-13/h4-10,12,20H,3,11H2,1-2H3
InChIKeyXLZBZDRZUGFMSU-UHFFFAOYSA-N
XLogP5.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.32
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(3-bromo-5-fluorophenyl)methoxy]phenyl]-N-ethylethanamine
CID 79697854
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)ethanamine
CID 79710098
N-ethyl-1-[4-[(5-fluoro-2-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 105375393
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 79710852
1-[4-[(3,5-difluorophenyl)methylsulfanyl]phenyl]ethanamine
CID 105409391
1-[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]-N-ethylethanamine
CID 104811455
N-ethyl-1-(4-fluorophenyl)ethanamine
CID 21251078
2-(3-bromo-5-fluorophenyl)-N-ethyl-1-(3-fluorophenyl)ethanamine
CID 79702815
1-(4-bromophenyl)-N-[2-(3,5-difluorophenyl)ethyl]ethanamine
CID 63476814
N-ethyl-1-[4-(3-methylbut-3-enylsulfanyl)phenyl]ethanamine
CID 114476887
1-(3-bromo-5-fluorophenyl)-N-ethyl-3-(3-fluorophenyl)propan-2-amine
CID 79699790
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
CID 79706788

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The IUPAC name of 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine (CID 79697398) is 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine.
What is the SMILES notation for 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The canonical SMILES for 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine is CCNC(C)c1ccc(SCc2cc(F)cc(Br)c2)cc1.
What is the InChIKey of 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
The InChIKey is XLZBZDRZUGFMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrFNS/c1-3-20-12(2)14-4-6-17(7-5-14)21-11-13-8-15(18)10-16(19)9-13/h4-10,12,20H,3,11H2,1-2H3.
What are the key properties of 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine?
1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine has a molecular weight of 368.32 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromo-5-fluorophenyl)methylsulfanyl]phenyl]-N-ethylethanamine is sourced from PubChem (CID 79697398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).