2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid

C13H17F2NO2 — CID 65061427

IUPAC2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(F)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17F2NO2/c1-4-16(13(2,3)12(17)18)8-9-5-6-10(14)11(15)7-9/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyVTCQVLYKUJSONS-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.65
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid

2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid (PubChem CID 65061427) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
PubChem CID65061427
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
SMILESCCN(Cc1ccc(F)c(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H17F2NO2/c1-4-16(13(2,3)12(17)18)8-9-5-6-10(14)11(15)7-9/h5-7H,4,8H2,1-3H3,(H,17,18)
InChIKeyVTCQVLYKUJSONS-UHFFFAOYSA-N
XLogP2.65
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2,5-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62821130
2-[ethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-methylpropanoic acid
CID 62822180
2-[ethyl-[(4-methoxy-3-methylphenyl)methyl]amino]-2-methylpropanoic acid
CID 65061478
2-[(4-bromo-2-fluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62820301
2-[ethyl-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amino]-2-methylpropanoic acid
CID 65061623
2-[(3,4-difluorophenyl)methyl]-2-ethylbutanoic acid
CID 82919875
3-[(3,4-difluorophenyl)methyl-ethylamino]butanoic acid
CID 65060898
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
2-[ethyl-[(2,4,5-trimethylphenyl)methyl]amino]-2-methylpropanoic acid
CID 114078382
2,2,2-trifluoroethyl N-[(3,4-difluorophenyl)methyl]-N-ethylcarbamate
CID 61066669
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid (CID 65061427) is 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid is CCN(Cc1ccc(F)c(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
The InChIKey is VTCQVLYKUJSONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-4-16(13(2,3)12(17)18)8-9-5-6-10(14)11(15)7-9/h5-7H,4,8H2,1-3H3,(H,17,18).
What are the key properties of 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid?
2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 65061427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).