methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate

C11H10F5NO2 — CID 171311860

IUPACmethyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](N)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F5NO2/c1-19-9(18)7-5-3-2-4-6(7)8(17)10(12,13)11(14,15)16/h2-5,8H,17H2,1H3/t8-/m0/s1
InChIKeyLZTKHAARMYLVNF-QMMMGPOBSA-N
MW283.20 g/mol
LogP2.67
Rot. Bonds3

About methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate

methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate (PubChem CID 171311860) has the molecular formula C11H10F5NO2 and a molecular weight of 283.20 g/mol. Its IUPAC name is methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
PubChem CID171311860
Molecular FormulaC11H10F5NO2
Molecular Weight283.20 g/mol
Exact Mass283.06
IUPAC Namemethyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
SMILESCOC(=O)c1ccccc1[C@H](N)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H10F5NO2/c1-19-9(18)7-5-3-2-4-6(7)8(17)10(12,13)11(14,15)16/h2-5,8H,17H2,1H3/t8-/m0/s1
InChIKeyLZTKHAARMYLVNF-QMMMGPOBSA-N
XLogP2.67
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(1S)-1-amino-3-methoxy-2,2-dimethyl-3-oxopropyl]benzoate
CID 171250123
methyl 2-[(1S)-1-aminoethyl]benzoate
CID 130987830
methyl 2-[(1S)-1-amino-2-fluoroethyl]benzoate
CID 171211043
methyl 2-[(1R)-1-amino-3,3-difluoropropyl]benzoate
CID 171313856
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 14007750
methyl 2-(1-aminoprop-2-enyl)benzoate
CID 55273235
methyl 2-[(1S)-1,3-diaminopropyl]benzoate
CID 171230647
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
bis(2-methoxycarbonylphenyl)methylsulfanium
CID 18471242
methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
methyl 2-(trifluoromethyl)benzoate
CID 2775578
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate?
The IUPAC name of methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate (CID 171311860) is methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate.
What is the SMILES notation for methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate?
The canonical SMILES for methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate is COC(=O)c1ccccc1[C@H](N)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate?
The InChIKey is LZTKHAARMYLVNF-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H10F5NO2/c1-19-9(18)7-5-3-2-4-6(7)8(17)10(12,13)11(14,15)16/h2-5,8H,17H2,1H3/t8-/m0/s1.
What are the key properties of methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate?
methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate has a molecular weight of 283.20 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate is sourced from PubChem (CID 171311860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).