4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine

C13H20BrFN2 — CID 66112513

IUPAC4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine
SMILESCCC(CC)C(C)Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C13H20BrFN2/c1-4-9(5-2)8(3)17-13-7-11(15)10(14)6-12(13)16/h6-9,17H,4-5,16H2,1-3H3
InChIKeyALRPYPAMLDHTET-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.41
Rot. Bonds5

About 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine

4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine (PubChem CID 66112513) has the molecular formula C13H20BrFN2 and a molecular weight of 303.22 g/mol. Its IUPAC name is 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine
PubChem CID66112513
Molecular FormulaC13H20BrFN2
Molecular Weight303.22 g/mol
Exact Mass302.08
IUPAC Name4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine
SMILESCCC(CC)C(C)Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C13H20BrFN2/c1-4-9(5-2)8(3)17-13-7-11(15)10(14)6-12(13)16/h6-9,17H,4-5,16H2,1-3H3
InChIKeyALRPYPAMLDHTET-UHFFFAOYSA-N
XLogP4.41
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(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-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 66109775
2-amino-5-bromo-N-(3-ethylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 106491799
2-(2-amino-5-bromo-4-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103106654
1-N-(3-ethylpentan-2-yl)-4-iodobenzene-1,2-diamine
CID 66079740
4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
CID 114129629
4-ethyl-5-fluoro-1-N-propan-2-ylbenzene-1,2-diamine
CID 162381619
4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine
CID 116735685
4-bromo-5-fluoro-1-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 104758724
4-bromo-5-fluoro-1-N-(7-methyloctyl)benzene-1,2-diamine
CID 107814758
5-(2-amino-4-bromo-5-fluoroanilino)pentan-2-ol
CID 106119811

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine (CID 66112513) is 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine is CCC(CC)C(C)Nc1cc(F)c(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine?
The InChIKey is ALRPYPAMLDHTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrFN2/c1-4-9(5-2)8(3)17-13-7-11(15)10(14)6-12(13)16/h6-9,17H,4-5,16H2,1-3H3.
What are the key properties of 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine?
4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine has a molecular weight of 303.22 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 66112513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).