3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid

C11H14ClFN2O2 — CID 116942886

IUPAC3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid
SMILESCc1cc(Cl)c(C(N)C(N)CC(=O)O)cc1F
InChIInChI=1S/C11H14ClFN2O2/c1-5-2-7(12)6(3-8(5)13)11(15)9(14)4-10(16)17/h2-3,9,11H,4,14-15H2,1H3,(H,16,17)
InChIKeyJIHJRRHZXHYLQP-UHFFFAOYSA-N
MW260.70 g/mol
LogP1.59
Rot. Bonds4

About 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid

3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid (PubChem CID 116942886) has the molecular formula C11H14ClFN2O2 and a molecular weight of 260.70 g/mol. Its IUPAC name is 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid
PubChem CID116942886
Molecular FormulaC11H14ClFN2O2
Molecular Weight260.70 g/mol
Exact Mass260.07
IUPAC Name3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid
SMILESCc1cc(Cl)c(C(N)C(N)CC(=O)O)cc1F
InChIInChI=1S/C11H14ClFN2O2/c1-5-2-7(12)6(3-8(5)13)11(15)9(14)4-10(16)17/h2-3,9,11H,4,14-15H2,1H3,(H,16,17)
InChIKeyJIHJRRHZXHYLQP-UHFFFAOYSA-N
XLogP1.59
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.70
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanamide
CID 116850996
3,4-diamino-4-(4-fluoro-3-methylphenyl)butanoic acid
CID 116942769
5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
CID 116937894
1-amino-1-(2-chloro-5-fluoro-4-methylphenyl)propan-2-ol
CID 116859639
3-amino-3-(5-fluoro-2-methoxy-4-methylphenyl)propanoic acid
CID 84691033
3,4-diamino-4-(2,4-dimethylphenyl)butanoic acid
CID 116942779
2-amino-2-(2-chloro-5-fluoro-4-methylphenyl)-N'-methylacetohydrazide
CID 116849471
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanamine
CID 116830356
3-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 117042170
3-amino-3-(5-fluoro-4-hydroxy-2-methylphenyl)propanoic acid
CID 84782589
2-(2-chloro-4-fluoro-5-methylphenyl)acetic acid
CID 119005832
3,4-diamino-4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 116942807

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid?
The IUPAC name of 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid (CID 116942886) is 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid.
What is the SMILES notation for 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid?
The canonical SMILES for 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid is Cc1cc(Cl)c(C(N)C(N)CC(=O)O)cc1F.
What is the InChIKey of 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid?
The InChIKey is JIHJRRHZXHYLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2/c1-5-2-7(12)6(3-8(5)13)11(15)9(14)4-10(16)17/h2-3,9,11H,4,14-15H2,1H3,(H,16,17).
What are the key properties of 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid?
3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid has a molecular weight of 260.70 g/mol, XLogP of 1.59, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid is sourced from PubChem (CID 116942886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).