methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate

C13H17F2NO2 — CID 79391756

IUPACmethyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(13(17)18-3)9(2)16-7-10-4-5-11(14)12(15)6-10/h4-6,8-9,16H,7H2,1-3H3
InChIKeyGHZHRZCBQKACNV-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.25
Rot. Bonds5

About methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate

methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate (PubChem CID 79391756) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
PubChem CID79391756
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)NCc1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8(13(17)18-3)9(2)16-7-10-4-5-11(14)12(15)6-10/h4-6,8-9,16H,7H2,1-3H3
InChIKeyGHZHRZCBQKACNV-UHFFFAOYSA-N
XLogP2.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-methyl-3-[(4-methylphenyl)methylamino]butanoate
CID 79391621
methyl 3-[(4-hydroxyphenyl)methylamino]-2-methylbutanoate
CID 114331709
methyl 2-[(3-fluoro-4-methylphenyl)methylamino]propanoate
CID 63646729
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-methylbutanoate
CID 79391422
methyl (2S)-2-[(3-bromo-4-fluorophenyl)methylamino]propanoate
CID 43723685
(2S)-2-[(3,4-difluorophenyl)methylamino]propanoic acid
CID 83195012
methyl 3-[(4-cyanophenyl)methylamino]-2-methylbutanoate
CID 79391314
2-[(3,4-difluorophenyl)methylamino]-N-methylpropanamide
CID 61057983
methyl 2-[(3,4,5-trifluorophenyl)methylamino]propanoate
CID 63051404
methyl 2-methyl-3-[(3,4,5-trimethoxyphenyl)methylamino]butanoate
CID 134162229
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210
methyl 4-[(3-ethylpentan-2-ylamino)methyl]-2-fluorobenzoate
CID 104578145

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate?
The IUPAC name of methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate (CID 79391756) is methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate.
What is the SMILES notation for methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate?
The canonical SMILES for methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate is COC(=O)C(C)C(C)NCc1ccc(F)c(F)c1.
What is the InChIKey of methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate?
The InChIKey is GHZHRZCBQKACNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8(13(17)18-3)9(2)16-7-10-4-5-11(14)12(15)6-10/h4-6,8-9,16H,7H2,1-3H3.
What are the key properties of methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate?
methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate has a molecular weight of 257.28 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3,4-difluorophenyl)methylamino]-2-methylbutanoate is sourced from PubChem (CID 79391756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).