1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine

C14H21BrFNO2S — CID 115818488

IUPAC1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1ccc(F)c(Br)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H21BrFNO2S/c1-5-17-13(14(2,3)20(4,18)19)9-10-6-7-12(16)11(15)8-10/h6-8,13,17H,5,9H2,1-4H3
InChIKeyYXVHAUYNVRQJNH-UHFFFAOYSA-N
MW366.30 g/mol
LogP2.93
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine

1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine (PubChem CID 115818488) has the molecular formula C14H21BrFNO2S and a molecular weight of 366.30 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
PubChem CID115818488
Molecular FormulaC14H21BrFNO2S
Molecular Weight366.30 g/mol
Exact Mass365.05
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
SMILESCCNC(Cc1ccc(F)c(Br)c1)C(C)(C)S(C)(=O)=O
InChIInChI=1S/C14H21BrFNO2S/c1-5-17-13(14(2,3)20(4,18)19)9-10-6-7-12(16)11(15)8-10/h6-8,13,17H,5,9H2,1-4H3
InChIKeyYXVHAUYNVRQJNH-UHFFFAOYSA-N
XLogP2.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-bromo-4-fluorophenyl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
CID 79063157
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methoxy-3-methylpentan-2-amine
CID 116757954
1-(3,5-dimethylphenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine
CID 115800160
3-[(3-bromo-4-fluorophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 63401426
2-(3-bromo-4-fluorophenyl)-1-(3,5-dichlorophenyl)-N-ethylethanamine
CID 115818713
[1-(4-ethylphenyl)-3-methyl-3-methylsulfonylbutan-2-yl]hydrazine
CID 105287993
3-(3-bromo-4-fluorophenyl)-2-methyl-N-propan-2-ylpropan-1-amine
CID 62528281
2-bromo-4-(1-bromo-2-methyl-2-methylsulfonylpropyl)-1-fluorobenzene
CID 79743401
2-(3-bromo-4-fluorophenyl)-1-(5-bromofuran-2-yl)-N-ethylethanamine
CID 115818887
1-(3-bromo-4-fluorophenyl)-3-ethyl-2-N,3-N,3-N-trimethylpentane-2,3-diamine
CID 79062520
2-(3-bromo-4-fluorophenyl)-1-(2,5-dichlorothiophen-3-yl)-N-ethylethanamine
CID 107968020
2-(3-bromo-4-fluorophenyl)-N-ethyl-1-(4-methylsulfanylphenyl)ethanamine
CID 115818820

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine (CID 115818488) is 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine is CCNC(Cc1ccc(F)c(Br)c1)C(C)(C)S(C)(=O)=O.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine?
The InChIKey is YXVHAUYNVRQJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrFNO2S/c1-5-17-13(14(2,3)20(4,18)19)9-10-6-7-12(16)11(15)8-10/h6-8,13,17H,5,9H2,1-4H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine?
1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine has a molecular weight of 366.30 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-ethyl-3-methyl-3-methylsulfonylbutan-2-amine is sourced from PubChem (CID 115818488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).