4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine

C10H14BrFN2O2S — CID 66109775

IUPAC4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
SMILESCC(CS(C)(=O)=O)Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C10H14BrFN2O2S/c1-6(5-17(2,15)16)14-10-4-8(12)7(11)3-9(10)13/h3-4,6,14H,5,13H2,1-2H3
InChIKeyFYPGLHUIRXLQFO-UHFFFAOYSA-N
MW325.20 g/mol
LogP2.02
Rot. Bonds4

About 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine

4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine (PubChem CID 66109775) has the molecular formula C10H14BrFN2O2S and a molecular weight of 325.20 g/mol. Its IUPAC name is 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
PubChem CID66109775
Molecular FormulaC10H14BrFN2O2S
Molecular Weight325.20 g/mol
Exact Mass323.99
IUPAC Name4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
SMILESCC(CS(C)(=O)=O)Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C10H14BrFN2O2S/c1-6(5-17(2,15)16)14-10-4-8(12)7(11)3-9(10)13/h3-4,6,14H,5,13H2,1-2H3
InChIKeyFYPGLHUIRXLQFO-UHFFFAOYSA-N
XLogP2.02
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.20
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine
CID 66112513
4-bromo-2,6-difluoro-N-(1-methylsulfonylpropan-2-yl)aniline
CID 65467956
(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79247969
2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79248505
4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
CID 114129629
4-methylsulfonyl-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 64630594
5-(2-amino-4-bromo-5-fluoroanilino)pentan-2-ol
CID 106119811
2-(2-amino-4-bromo-5-fluoroanilino)-N,N-dimethylethanesulfonamide
CID 106334547
4-bromo-5-fluoro-2-N-[1-(furan-2-yl)propan-2-yl]benzene-1,2-diamine
CID 116735654
2-(2-amino-5-bromo-4-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103106654
2-N-(5-bromo-4-fluoro-2-methylphenyl)propane-1,2-diamine
CID 107591558
4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine
CID 116735685

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine (CID 66109775) is 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine is CC(CS(C)(=O)=O)Nc1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine?
The InChIKey is FYPGLHUIRXLQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrFN2O2S/c1-6(5-17(2,15)16)14-10-4-8(12)7(11)3-9(10)13/h3-4,6,14H,5,13H2,1-2H3.
What are the key properties of 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine?
4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine has a molecular weight of 325.20 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine is sourced from PubChem (CID 66109775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).