methyl 4-(1-aminoethyl)-2,6-difluorobenzoate

C10H11F2NO2 — CID 167297301

IUPACmethyl 4-(1-aminoethyl)-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(C)N)cc1F
InChIInChI=1S/C10H11F2NO2/c1-5(13)6-3-7(11)9(8(12)4-6)10(14)15-2/h3-5H,13H2,1-2H3
InChIKeyHUTBGPYMIOHODT-UHFFFAOYSA-N
MW215.20 g/mol
LogP1.77
Rot. Bonds2

About methyl 4-(1-aminoethyl)-2,6-difluorobenzoate

methyl 4-(1-aminoethyl)-2,6-difluorobenzoate (PubChem CID 167297301) has the molecular formula C10H11F2NO2 and a molecular weight of 215.20 g/mol. Its IUPAC name is methyl 4-(1-aminoethyl)-2,6-difluorobenzoate.

Molecular Properties

Compound Namemethyl 4-(1-aminoethyl)-2,6-difluorobenzoate
PubChem CID167297301
Molecular FormulaC10H11F2NO2
Molecular Weight215.20 g/mol
Exact Mass215.08
IUPAC Namemethyl 4-(1-aminoethyl)-2,6-difluorobenzoate
SMILESCOC(=O)c1c(F)cc(C(C)N)cc1F
InChIInChI=1S/C10H11F2NO2/c1-5(13)6-3-7(11)9(8(12)4-6)10(14)15-2/h3-5H,13H2,1-2H3
InChIKeyHUTBGPYMIOHODT-UHFFFAOYSA-N
XLogP1.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.20
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2,6-difluoro-4-[[(1R)-1-phenylethyl]carbamoyl]benzoate
CID 151768789
4-(3,5-difluoro-4-methoxycarbonylphenyl)-3,4-dihydroxybutanoic acid
CID 171878539
methyl 4-(1,2-dihydroxy-4-methoxy-4-oxobutyl)-2,6-difluorobenzoate
CID 171896454
methyl 2-bromo-4-(difluoromethyl)-6-fluorobenzoate
CID 131537933
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
methyl 3-[(1S)-1-aminoethyl]benzoate;hydrochloride
CID 74889916
methyl 2-[4-(1-aminoethyl)-2-fluorophenoxy]propanoate
CID 113389444
methyl 4-(2-aminoethoxy)-2,6-difluorobenzoate;hydrochloride
CID 69214837
methyl 2,6-difluoro-4-(trideuteriomethoxy)benzoate
CID 150746407
5-[(1R)-1-aminoethyl]-1,3-difluoro-2-[(sulfinoamino)methyl]benzene
CID 70968206
methanol;methyl 4-[(1S)-1-aminoethyl]benzoate
CID 143623617
methyl 2,3,6-trifluoro-4-hydroxybenzoate
CID 131118987

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-aminoethyl)-2,6-difluorobenzoate?
The IUPAC name of methyl 4-(1-aminoethyl)-2,6-difluorobenzoate (CID 167297301) is methyl 4-(1-aminoethyl)-2,6-difluorobenzoate.
What is the SMILES notation for methyl 4-(1-aminoethyl)-2,6-difluorobenzoate?
The canonical SMILES for methyl 4-(1-aminoethyl)-2,6-difluorobenzoate is COC(=O)c1c(F)cc(C(C)N)cc1F.
What is the InChIKey of methyl 4-(1-aminoethyl)-2,6-difluorobenzoate?
The InChIKey is HUTBGPYMIOHODT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO2/c1-5(13)6-3-7(11)9(8(12)4-6)10(14)15-2/h3-5H,13H2,1-2H3.
What are the key properties of methyl 4-(1-aminoethyl)-2,6-difluorobenzoate?
methyl 4-(1-aminoethyl)-2,6-difluorobenzoate has a molecular weight of 215.20 g/mol, XLogP of 1.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-aminoethyl)-2,6-difluorobenzoate is sourced from PubChem (CID 167297301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).