N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine

C13H19BrFNS — CID 113494561

IUPACN-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNS/c1-4-11(8-17-3)16-9(2)12-6-5-10(14)7-13(12)15/h5-7,9,11,16H,4,8H2,1-3H3
InChIKeyLPTNBEVBVAHOQI-UHFFFAOYSA-N
MW320.27 g/mol
LogP4.38
Rot. Bonds6

About N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine

N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine (PubChem CID 113494561) has the molecular formula C13H19BrFNS and a molecular weight of 320.27 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
PubChem CID113494561
Molecular FormulaC13H19BrFNS
Molecular Weight320.27 g/mol
Exact Mass319.04
IUPAC NameN-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine
SMILESCCC(CSC)NC(C)c1ccc(Br)cc1F
InChIInChI=1S/C13H19BrFNS/c1-4-11(8-17-3)16-9(2)12-6-5-10(14)7-13(12)15/h5-7,9,11,16H,4,8H2,1-3H3
InChIKeyLPTNBEVBVAHOQI-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 82964918
2-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 82963208
N-[1-(5-bromo-2-fluorophenyl)ethyl]-1-methoxybutan-2-amine
CID 81338305
(1S)-N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(4-fluorophenyl)ethanamine
CID 82963738
(2R)-2-[1-(2,4-difluorophenyl)ethylamino]butan-1-ol
CID 103922371
N-[1-(4-bromo-2-fluorophenyl)ethyl]-4-phenylbutan-2-amine
CID 82963507
N-[1-(2,5-dimethylphenyl)ethyl]-1-methylsulfanylbutan-2-amine
CID 113350300
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-(3-bromophenyl)ethanamine
CID 82963517
1-(4-bromo-2-fluorophenyl)-N-(dicyclopropylmethyl)ethanamine
CID 82964118
2-[1-(4-bromo-2-fluorophenyl)ethylamino]pentanoic acid
CID 82973499
N-[1-(4-bromo-2-fluorophenyl)ethyl]-2,2-difluoroethanamine
CID 82964200
N-[1-(2,4-dibromophenyl)ethyl]butan-2-amine
CID 60781142

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine?
The IUPAC name of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine (CID 113494561) is N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine.
What is the SMILES notation for N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine?
The canonical SMILES for N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine is CCC(CSC)NC(C)c1ccc(Br)cc1F.
What is the InChIKey of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine?
The InChIKey is LPTNBEVBVAHOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNS/c1-4-11(8-17-3)16-9(2)12-6-5-10(14)7-13(12)15/h5-7,9,11,16H,4,8H2,1-3H3.
What are the key properties of N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine?
N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine has a molecular weight of 320.27 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorophenyl)ethyl]-1-methylsulfanylbutan-2-amine is sourced from PubChem (CID 113494561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).