(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate

C11H10F5NO2 — CID 88576361

IUPAC(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate
SMILESCC(CCN)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5NO2/c1-4(2-3-17)11(18)19-10-8(15)6(13)5(12)7(14)9(10)16/h4H,2-3,17H2,1H3
InChIKeyYCKLRSLUYVERRX-UHFFFAOYSA-N
MW283.20 g/mol
LogP2.27
Rot. Bonds4

About (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate

(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate (PubChem CID 88576361) has the molecular formula C11H10F5NO2 and a molecular weight of 283.20 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate
PubChem CID88576361
Molecular FormulaC11H10F5NO2
Molecular Weight283.20 g/mol
Exact Mass283.06
IUPAC Name(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate
SMILESCC(CCN)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H10F5NO2/c1-4(2-3-17)11(18)19-10-8(15)6(13)5(12)7(14)9(10)16/h4H,2-3,17H2,1H3
InChIKeyYCKLRSLUYVERRX-UHFFFAOYSA-N
XLogP2.27
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,4,5,6-pentafluorophenyl) 3-acetylsulfanyl-2-methylpropanoate
CID 71323817
bis(2,3,5,6-tetrafluorophenyl) (2S)-2-methylpentanedioate
CID 163414735
(2,3,4,5,6-pentafluorophenyl) 2-hydroxypropanoate
CID 117051226
bis(2,3,4,5,6-pentafluorophenyl) 2-propylpropanedioate
CID 130210024
4-amino-2-methyl-N-(2,3,4,5,6-pentafluorophenyl)butanamide
CID 115564436
bis(2,3,4,5,6-pentafluorophenyl) 2-ethylpropanedioate
CID 130209958
CID 59059654
CID 59059654
(2-fluorophenyl) 2-methylpentanoate
CID 78777060
4-amino-2-methylbutanoic acid
CID 3759025
(2S)-4-amino-2-methylbutanamide
CID 87412339
(2,3,4,5,6-pentafluorophenyl) 2-ethyl-3,3-dimethylbutanoate
CID 163990899
1-O-(2-methoxyethyl) 5-O-(2,3,4,5,6-pentafluorophenyl) 2-ethyl-2,4-dimethylpentanedioate
CID 118260614

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate (CID 88576361) is (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate is CC(CCN)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate?
The InChIKey is YCKLRSLUYVERRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F5NO2/c1-4(2-3-17)11(18)19-10-8(15)6(13)5(12)7(14)9(10)16/h4H,2-3,17H2,1H3.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate?
(2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate has a molecular weight of 283.20 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) 4-amino-2-methylbutanoate is sourced from PubChem (CID 88576361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).