5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid

C13H16ClF2NO2 — CID 107476711

IUPAC5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CC(=O)O)CC(N)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H16ClF2NO2/c1-13(2,6-12(18)19)5-11(17)7-3-9(15)10(16)4-8(7)14/h3-4,11H,5-6,17H2,1-2H3,(H,18,19)
InChIKeyUMQZRRRPYXVIJF-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.51
Rot. Bonds5

About 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid

5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid (PubChem CID 107476711) has the molecular formula C13H16ClF2NO2 and a molecular weight of 291.73 g/mol. Its IUPAC name is 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid.

Molecular Properties

Compound Name5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid
PubChem CID107476711
Molecular FormulaC13H16ClF2NO2
Molecular Weight291.73 g/mol
Exact Mass291.08
IUPAC Name5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid
SMILESCC(C)(CC(=O)O)CC(N)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C13H16ClF2NO2/c1-13(2,6-12(18)19)5-11(17)7-3-9(15)10(16)4-8(7)14/h3-4,11H,5-6,17H2,1-2H3,(H,18,19)
InChIKeyUMQZRRRPYXVIJF-UHFFFAOYSA-N
XLogP3.51
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4,5-difluorophenyl)-3,3-dimethylbutan-1-amine
CID 103852510
5-amino-5-(3-bromo-4-fluorophenyl)-3,3-dimethylpentanoic acid
CID 79735686
5-amino-5-(2,5-dibromo-4-methylphenyl)-3,3-dimethylpentanoic acid
CID 81473050
1-(2-chloro-4,5-difluorophenyl)propan-1-amine
CID 103693409
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
methyl 5-amino-5-(2,4-dichlorophenyl)-3,3-dimethylpentanoate
CID 62933676
5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
CID 116937894
5-hydroxy-3,3-dimethyl-5-(2,3,4,6-tetrachlorophenyl)pentanoic acid
CID 105349697
3-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanamide
CID 116850996
1-(2-chloro-4,5-difluorophenyl)-2,2-dimethylpropan-1-ol
CID 107477055
5-amino-3,3-dimethylhexanoic acid
CID 23009807
5-amino-5-(3-bromo-5-methylthiophen-2-yl)-3,3-dimethylpentanoic acid
CID 65278580

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid?
The IUPAC name of 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid (CID 107476711) is 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid.
What is the SMILES notation for 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid?
The canonical SMILES for 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid is CC(C)(CC(=O)O)CC(N)c1cc(F)c(F)cc1Cl.
What is the InChIKey of 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid?
The InChIKey is UMQZRRRPYXVIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO2/c1-13(2,6-12(18)19)5-11(17)7-3-9(15)10(16)4-8(7)14/h3-4,11H,5-6,17H2,1-2H3,(H,18,19).
What are the key properties of 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid?
5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid has a molecular weight of 291.73 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-5-(2-chloro-4,5-difluorophenyl)-3,3-dimethylpentanoic acid is sourced from PubChem (CID 107476711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).