2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid

C14H17F2NO3 — CID 82814647

IUPAC2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)c1c(F)ccc(C)c1F)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-4-14(3,13(19)20)7-17-12(18)10-9(15)6-5-8(2)11(10)16/h5-6H,4,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyXUWPFOXGPYNRRN-UHFFFAOYSA-N
MW285.29 g/mol
LogP2.50
Rot. Bonds5

About 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid

2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid (PubChem CID 82814647) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid
PubChem CID82814647
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Name2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid
SMILESCCC(C)(CNC(=O)c1c(F)ccc(C)c1F)C(=O)O
InChIInChI=1S/C14H17F2NO3/c1-4-14(3,13(19)20)7-17-12(18)10-9(15)6-5-8(2)11(10)16/h5-6H,4,7H2,1-3H3,(H,17,18)(H,19,20)
InChIKeyXUWPFOXGPYNRRN-UHFFFAOYSA-N
XLogP2.50
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-ethyl-2-(hydroxymethyl)butyl]-2,6-difluoro-3-methylbenzamide
CID 103878793
N-(1-amino-3-methylpentan-3-yl)-2,6-difluoro-3-methylbenzamide
CID 106164208
2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 82796858
2,6-difluoro-N-(3-iodopropyl)-3-methylbenzamide
CID 114503969
2-[[(3-bromo-4-fluorophenyl)carbamoylamino]methyl]-2-methylbutanoic acid
CID 104780141
N-(1-chloro-2-methylpropan-2-yl)-2,6-difluoro-3-methylbenzamide
CID 82816226
2-[2-[(2,6-difluoro-3-methylbenzoyl)amino]ethoxy]acetic acid
CID 82815436
N-(3-chlorobutyl)-2,6-difluoro-3-methylbenzamide
CID 82818845
(2R)-2-[(2,6-difluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 103926816
N-(2,2-dimethylbutyl)-2-fluoro-3-methylbenzamide
CID 103461119
N-[(1Z)-1-amino-1-hydroxyimino-2-methylbutan-2-yl]-2,6-difluoro-3-methylbenzamide
CID 82815896
2-[(2-hydroxy-2-methylbutyl)carbamoyl]-3,6-dimethylbenzoic acid
CID 103429129

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid (CID 82814647) is 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid is CCC(C)(CNC(=O)c1c(F)ccc(C)c1F)C(=O)O.
What is the InChIKey of 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid?
The InChIKey is XUWPFOXGPYNRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-4-14(3,13(19)20)7-17-12(18)10-9(15)6-5-8(2)11(10)16/h5-6H,4,7H2,1-3H3,(H,17,18)(H,19,20).
What are the key properties of 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid?
2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid has a molecular weight of 285.29 g/mol, XLogP of 2.50, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-difluoro-3-methylbenzoyl)amino]methyl]-2-methylbutanoic acid is sourced from PubChem (CID 82814647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).