(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol

C11H16BrFN2O — CID 79247969

IUPAC(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H16BrFN2O/c1-6(2)11(5-16)15-10-4-8(13)7(12)3-9(10)14/h3-4,6,11,15-16H,5,14H2,1-2H3/t11-/m1/s1
InChIKeyCPVRTGKWSRIZEC-LLVKDONJSA-N
MW291.16 g/mol
LogP2.60
Rot. Bonds4

About (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol

(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol (PubChem CID 79247969) has the molecular formula C11H16BrFN2O and a molecular weight of 291.16 g/mol. Its IUPAC name is (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
PubChem CID79247969
Molecular FormulaC11H16BrFN2O
Molecular Weight291.16 g/mol
Exact Mass290.04
IUPAC Name(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)Nc1cc(F)c(Br)cc1N
InChIInChI=1S/C11H16BrFN2O/c1-6(2)11(5-16)15-10-4-8(13)7(12)3-9(10)14/h3-4,6,11,15-16H,5,14H2,1-2H3/t11-/m1/s1
InChIKeyCPVRTGKWSRIZEC-LLVKDONJSA-N
XLogP2.60
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.16
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79248505
4-bromo-1-N-(3-ethylpentan-2-yl)-5-fluorobenzene-1,2-diamine
CID 66112513
4-bromo-5-fluoro-1-N-(1-methylsulfonylpropan-2-yl)benzene-1,2-diamine
CID 66109775
2-amino-5-bromo-4-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106491907
5-(2-amino-4-bromo-5-fluoroanilino)pentan-2-ol
CID 106119811
2-(2-fluoroanilino)-3-methylbutan-1-ol
CID 61317704
3-(4-bromo-5-fluoro-2-nitroanilino)-4-methylpentan-1-ol
CID 106350561
2-(2-amino-5-bromo-4-fluoroanilino)-N-ethyl-N-methylpropanamide
CID 103106654
4-bromo-5-fluoro-2-N-(4,4,4-trifluorobutan-2-yl)benzene-1,2-diamine
CID 114129629
3-(2-amino-4-bromo-5-fluoroanilino)-2-methylpropane-1,2-diol
CID 66169266
4-bromo-2-N-[1-(dimethylamino)-4-methylpentan-2-yl]-5-fluorobenzene-1,2-diamine
CID 116735685
5-amino-4-bromo-2-fluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 104889698

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol (CID 79247969) is (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol is CC(C)[C@@H](CO)Nc1cc(F)c(Br)cc1N.
What is the InChIKey of (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol?
The InChIKey is CPVRTGKWSRIZEC-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16BrFN2O/c1-6(2)11(5-16)15-10-4-8(13)7(12)3-9(10)14/h3-4,6,11,15-16H,5,14H2,1-2H3/t11-/m1/s1.
What are the key properties of (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol?
(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol has a molecular weight of 291.16 g/mol, XLogP of 2.60, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol is sourced from PubChem (CID 79247969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).