4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid

C13H16Cl2FNO2 — CID 122127365

IUPAC4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(F)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2FNO2/c1-13(2,12(18)19)5-6-17-7-8-3-4-9(16)11(15)10(8)14/h3-4,17H,5-7H2,1-2H3,(H,18,19)
InChIKeyVNZPJLCBOFBCDY-UHFFFAOYSA-N
MW308.18 g/mol
LogP3.72
Rot. Bonds6

About 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid

4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid (PubChem CID 122127365) has the molecular formula C13H16Cl2FNO2 and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
PubChem CID122127365
Molecular FormulaC13H16Cl2FNO2
Molecular Weight308.18 g/mol
Exact Mass307.05
IUPAC Name4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCNCc1ccc(F)c(Cl)c1Cl)C(=O)O
InChIInChI=1S/C13H16Cl2FNO2/c1-13(2,12(18)19)5-6-17-7-8-3-4-9(16)11(15)10(8)14/h3-4,17H,5-7H2,1-2H3,(H,18,19)
InChIKeyVNZPJLCBOFBCDY-UHFFFAOYSA-N
XLogP3.72
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2-chlorothiophen-3-yl)methylamino]-2,2-dimethylbutanoic acid
CID 122084444
6-[(4-chloro-2-fluorophenyl)methylamino]-4,4-dimethylhexanoic acid
CID 114850982
4-[(4-bromo-2-methylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127085
4-[(5-chloro-2-cyclopentyloxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127005
4-[(3-chloro-2-ethylsulfonylphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127354
3-[(2-chloro-3-fluorophenyl)methylamino]propanoic acid
CID 112652700
2,2-dimethyl-4-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]butanoic acid
CID 122126838
4-[[3-[(4-chlorobenzoyl)amino]phenyl]methylamino]-2,2-dimethylbutanoic acid
CID 122126812
4-[(2-butoxyphenyl)methylamino]-2,2-dimethylbutanoic acid
CID 122127304
5-[3-[(4-chlorophenyl)sulfonylamino]propylsulfanyl]-2,2-dimethylpentanoic acid
CID 22151564
2-[(2,3-dichloro-4-fluorophenyl)methylamino]pentanoic acid
CID 122039793
5-(3,4-difluorophenyl)sulfanyl-2,2-dimethylpentanoic acid
CID 65260281

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid (CID 122127365) is 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid is CC(C)(CCNCc1ccc(F)c(Cl)c1Cl)C(=O)O.
What is the InChIKey of 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid?
The InChIKey is VNZPJLCBOFBCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FNO2/c1-13(2,12(18)19)5-6-17-7-8-3-4-9(16)11(15)10(8)14/h3-4,17H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid?
4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid has a molecular weight of 308.18 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dichloro-4-fluorophenyl)methylamino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 122127365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).