2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid

C13H17F2NO2 — CID 78950760

IUPAC2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H17F2NO2/c1-3-13(4-2,12(17)18)16-8-9-7-10(14)5-6-11(9)15/h5-7,16H,3-4,8H2,1-2H3,(H,17,18)
InChIKeySHCJMTBSYJHUEG-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.70
Rot. Bonds6

About 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid

2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid (PubChem CID 78950760) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
PubChem CID78950760
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid
SMILESCCC(CC)(NCc1cc(F)ccc1F)C(=O)O
InChIInChI=1S/C13H17F2NO2/c1-3-13(4-2,12(17)18)16-8-9-7-10(14)5-6-11(9)15/h5-7,16H,3-4,8H2,1-2H3,(H,17,18)
InChIKeySHCJMTBSYJHUEG-UHFFFAOYSA-N
XLogP2.70
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
N-[(2,5-difluorophenyl)methyl]ethanamine
CID 43163700
4-fluoro-3-[(3-methylpentan-3-ylamino)methyl]benzoic acid
CID 106330219
N-[(2,5-difluorophenyl)methyl]-3-oxobutanamide
CID 63795355
2-[2-(2,5-difluorophenyl)ethylamino]-2-methylpropanoic acid
CID 115128075
2-[(5-chloro-2-nitrophenyl)methylamino]-2-ethylbutanoic acid
CID 79810159
5-(2,5-difluorophenyl)sulfanyl-2-ethyl-2-(ethylamino)pentanoic acid
CID 106807405
2-[(2,5-difluorophenyl)methylcarbamoylamino]-2-methylpentanoic acid
CID 63792612
2-ethyl-1,4-difluorobenzene
CID 23202513
1-(2,5-difluorophenyl)-3,3-dimethylpentan-2-one
CID 114964075
3-N-[(2,5-difluorophenyl)methyl]-3-methylbutane-1,3-diamine
CID 115134701
N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide
CID 110780967

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid (CID 78950760) is 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid is CCC(CC)(NCc1cc(F)ccc1F)C(=O)O.
What is the InChIKey of 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid?
The InChIKey is SHCJMTBSYJHUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-3-13(4-2,12(17)18)16-8-9-7-10(14)5-6-11(9)15/h5-7,16H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid?
2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methylamino]-2-ethylbutanoic acid is sourced from PubChem (CID 78950760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).