5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid

C12H15ClFNO2 — CID 116937894

IUPAC5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
SMILESCc1cc(Cl)c(C(N)CCCC(=O)O)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-7-5-9(13)8(6-10(7)14)11(15)3-2-4-12(16)17/h5-6,11H,2-4,15H2,1H3,(H,16,17)
InChIKeyNEHYPBLZJJZPDZ-UHFFFAOYSA-N
MW259.71 g/mol
LogP3.04
Rot. Bonds5

About 5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid

5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid (PubChem CID 116937894) has the molecular formula C12H15ClFNO2 and a molecular weight of 259.71 g/mol. Its IUPAC name is 5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid.

Molecular Properties

Compound Name5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
PubChem CID116937894
Molecular FormulaC12H15ClFNO2
Molecular Weight259.71 g/mol
Exact Mass259.08
IUPAC Name5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid
SMILESCc1cc(Cl)c(C(N)CCCC(=O)O)cc1F
InChIInChI=1S/C12H15ClFNO2/c1-7-5-9(13)8(6-10(7)14)11(15)3-2-4-12(16)17/h5-6,11H,2-4,15H2,1H3,(H,16,17)
InChIKeyNEHYPBLZJJZPDZ-UHFFFAOYSA-N
XLogP3.04
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.71
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-3-(2-chloro-5-fluoro-4-methylphenyl)propanamide
CID 116850996
4-amino-4-(5-fluoro-2-hydroxy-4-methylphenyl)butanoic acid
CID 84691030
5-amino-5-(2,5-dichlorophenyl)pentanoic acid
CID 43344691
4-amino-4-(2,5-dichloro-4-fluorophenyl)butanoic acid
CID 117419042
3,4-diamino-4-(2-chloro-5-fluoro-4-methylphenyl)butanoic acid
CID 116942886
1-(2-chloro-5-fluoro-4-methylphenyl)-2-methylsulfanylethanamine
CID 116830356
6-amino-6-(2-chloro-4,5-dimethoxyphenyl)hexanoic acid
CID 43447011
(5S)-5-amino-5-(2,4-difluorophenyl)pentanoic acid
CID 28931114
5-amino-5-(5-bromo-4-fluoro-2-methoxyphenyl)pentanoic acid
CID 103394885
4-amino-4-(2-chloro-4-fluorophenyl)butanoic acid
CID 84695091
4-(2-chloro-5-fluoro-N,4-dimethylanilino)butanoic acid
CID 115218595
4-amino-4-(3-chloro-2-fluoro-5,6-dimethylphenyl)butanoic acid
CID 117403414

Frequently Asked Questions

What is the IUPAC name of 5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid?
The IUPAC name of 5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid (CID 116937894) is 5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid.
What is the SMILES notation for 5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid?
The canonical SMILES for 5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid is Cc1cc(Cl)c(C(N)CCCC(=O)O)cc1F.
What is the InChIKey of 5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid?
The InChIKey is NEHYPBLZJJZPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFNO2/c1-7-5-9(13)8(6-10(7)14)11(15)3-2-4-12(16)17/h5-6,11H,2-4,15H2,1H3,(H,16,17).
What are the key properties of 5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid?
5-amino-5-(2-chloro-5-fluoro-4-methylphenyl)pentanoic acid has a molecular weight of 259.71 g/mol, XLogP of 3.04, 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-5-fluoro-4-methylphenyl)pentanoic acid is sourced from PubChem (CID 116937894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).