1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

C14H21BrFNO2S — CID 114887337

IUPAC1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1c(F)cccc1Br
InChIInChI=1S/C14H21BrFNO2S/c1-3-9-17-13(8-5-10-20(2,18)19)14-11(15)6-4-7-12(14)16/h4,6-7,13,17H,3,5,8-10H2,1-2H3
InChIKeyWCNGCXSAFUOUPY-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.45
Rot. Bonds8

About 1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine

1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (PubChem CID 114887337) has the molecular formula C14H21BrFNO2S and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
PubChem CID114887337
Molecular FormulaC14H21BrFNO2S
Molecular Weight366.30 g/mol
Exact Mass365.05
IUPAC Name1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
SMILESCCCNC(CCCS(C)(=O)=O)c1c(F)cccc1Br
InChIInChI=1S/C14H21BrFNO2S/c1-3-9-17-13(8-5-10-20(2,18)19)14-11(15)6-4-7-12(14)16/h4,6-7,13,17H,3,5,8-10H2,1-2H3
InChIKeyWCNGCXSAFUOUPY-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-(2-bromo-3,4-difluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 107539486
N-[1-(2-bromo-6-fluorophenyl)-2-(4-fluorophenyl)ethyl]propan-1-amine
CID 114559918
N-[(2-bromo-6-fluorophenyl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 114887409
1-(2-bromophenyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 55093898
1-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192278
1-(2-ethylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820254
1-(2,6-difluorophenyl)-5,5,5-trifluoro-N-propylpentan-1-amine
CID 115517335
1-(3-bromo-2,6-difluorophenyl)-N-propylpentan-1-amine
CID 106942793
1-(2-chloro-3-methylphenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 115820969
1-(2-chloro-4-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine
CID 63192372
1-(3-bromo-2-pyridinyl)-3-methylsulfonyl-N-propylpropan-1-amine
CID 114982999
N-[1-(2-bromo-6-fluorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 114887332

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The IUPAC name of 1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine (CID 114887337) is 1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine.
What is the SMILES notation for 1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The canonical SMILES for 1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is CCCNC(CCCS(C)(=O)=O)c1c(F)cccc1Br.
What is the InChIKey of 1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
The InChIKey is WCNGCXSAFUOUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO2S/c1-3-9-17-13(8-5-10-20(2,18)19)14-11(15)6-4-7-12(14)16/h4,6-7,13,17H,3,5,8-10H2,1-2H3.
What are the key properties of 1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine?
1-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-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-(2-bromo-6-fluorophenyl)-4-methylsulfonyl-N-propylbutan-1-amine is sourced from PubChem (CID 114887337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).