methyl (2S)-2-amino-4,4-difluorooctanoate

C9H17F2NO2 — CID 58350213

IUPACmethyl (2S)-2-amino-4,4-difluorooctanoate
SMILESCCCCC(F)(F)C[C@H](N)C(=O)OC
InChIInChI=1S/C9H17F2NO2/c1-3-4-5-9(10,11)6-7(12)8(13)14-2/h7H,3-6,12H2,1-2H3/t7-/m0/s1
InChIKeyVAYKMOQTPRBPRY-ZETCQYMHSA-N
MW209.24 g/mol
LogP1.70
Rot. Bonds6

About methyl (2S)-2-amino-4,4-difluorooctanoate

methyl (2S)-2-amino-4,4-difluorooctanoate (PubChem CID 58350213) has the molecular formula C9H17F2NO2 and a molecular weight of 209.24 g/mol. Its IUPAC name is methyl (2S)-2-amino-4,4-difluorooctanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4,4-difluorooctanoate
PubChem CID58350213
Molecular FormulaC9H17F2NO2
Molecular Weight209.24 g/mol
Exact Mass209.12
IUPAC Namemethyl (2S)-2-amino-4,4-difluorooctanoate
SMILESCCCCC(F)(F)C[C@H](N)C(=O)OC
InChIInChI=1S/C9H17F2NO2/c1-3-4-5-9(10,11)6-7(12)8(13)14-2/h7H,3-6,12H2,1-2H3/t7-/m0/s1
InChIKeyVAYKMOQTPRBPRY-ZETCQYMHSA-N
XLogP1.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4,4-difluorooctanoate?
The IUPAC name of methyl (2S)-2-amino-4,4-difluorooctanoate (CID 58350213) is methyl (2S)-2-amino-4,4-difluorooctanoate.
What is the SMILES notation for methyl (2S)-2-amino-4,4-difluorooctanoate?
The canonical SMILES for methyl (2S)-2-amino-4,4-difluorooctanoate is CCCCC(F)(F)C[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-4,4-difluorooctanoate?
The InChIKey is VAYKMOQTPRBPRY-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17F2NO2/c1-3-4-5-9(10,11)6-7(12)8(13)14-2/h7H,3-6,12H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4,4-difluorooctanoate?
methyl (2S)-2-amino-4,4-difluorooctanoate has a molecular weight of 209.24 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4,4-difluorooctanoate is sourced from PubChem (CID 58350213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).