1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine

C14H21BrFNO2S — CID 114894962

IUPAC1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
SMILESCCNC(CCCS(=O)(=O)CC)c1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFNO2S/c1-3-17-14(6-5-9-20(18,19)4-2)12-10-11(15)7-8-13(12)16/h7-8,10,14,17H,3-6,9H2,1-2H3
InChIKeyZZKHKWQBDYCNFZ-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.45
Rot. Bonds8

About 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine

1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine (PubChem CID 114894962) has the molecular formula C14H21BrFNO2S and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
PubChem CID114894962
Molecular FormulaC14H21BrFNO2S
Molecular Weight366.30 g/mol
Exact Mass365.05
IUPAC Name1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine
SMILESCCNC(CCCS(=O)(=O)CC)c1cc(Br)ccc1F
InChIInChI=1S/C14H21BrFNO2S/c1-3-17-14(6-5-9-20(18,19)4-2)12-10-11(15)7-8-13(12)16/h7-8,10,14,17H,3-6,9H2,1-2H3
InChIKeyZZKHKWQBDYCNFZ-UHFFFAOYSA-N
XLogP3.45
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-bromo-2-fluorophenyl)-4-ethylsulfonylbutan-1-amine
CID 114894612
1-(5-bromo-2-fluorophenyl)-N-ethylpent-4-yn-1-amine
CID 114894905
1-(5-bromo-2-methylphenyl)-N-ethyl-4-methylsulfonylbutan-1-amine
CID 115820342
1-(2,5-dibromophenyl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 115865316
1-(5-bromo-2-fluorophenyl)-N-ethylbut-3-en-1-amine
CID 116660748
1-(5-bromo-2-fluorophenyl)-N-ethyl-4-methoxypentan-1-amine
CID 105167364
N-ethyl-4-ethylsulfonyl-1-(2-fluoro-4-methoxyphenyl)butan-1-amine
CID 81301655
N-ethyl-4-ethylsulfonyl-1-(2-fluoro-3-methylphenyl)butan-1-amine
CID 115865493
1-(2,5-dibromothiophen-3-yl)-N-ethyl-4-ethylsulfonylbutan-1-amine
CID 107968354
1-(5-chloro-2-fluorophenyl)-N-ethylpentan-1-amine
CID 114886331
1-(5-bromo-2-fluorophenyl)-N,3-diethylheptan-1-amine
CID 114894944
1-(5-bromo-2-fluorophenyl)-N-propylbutan-1-amine
CID 79742839

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine (CID 114894962) is 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine is CCNC(CCCS(=O)(=O)CC)c1cc(Br)ccc1F.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
The InChIKey is ZZKHKWQBDYCNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO2S/c1-3-17-14(6-5-9-20(18,19)4-2)12-10-11(15)7-8-13(12)16/h7-8,10,14,17H,3-6,9H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine?
1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine has a molecular weight of 366.30 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-fluorophenyl)-N-ethyl-4-ethylsulfonylbutan-1-amine is sourced from PubChem (CID 114894962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).