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

C7H13F2NO2 — CID 59430998

IUPACmethyl (2S)-2-amino-4,4-difluorohexanoate
SMILESCCC(F)(F)C[C@H](N)C(=O)OC
InChIInChI=1S/C7H13F2NO2/c1-3-7(8,9)4-5(10)6(11)12-2/h5H,3-4,10H2,1-2H3/t5-/m0/s1
InChIKeyDLUVCUJPQXAUAO-YFKPBYRVSA-N
MW181.18 g/mol
LogP0.92
Rot. Bonds4

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

methyl (2S)-2-amino-4,4-difluorohexanoate (PubChem CID 59430998) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is methyl (2S)-2-amino-4,4-difluorohexanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4,4-difluorohexanoate
PubChem CID59430998
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Namemethyl (2S)-2-amino-4,4-difluorohexanoate
SMILESCCC(F)(F)C[C@H](N)C(=O)OC
InChIInChI=1S/C7H13F2NO2/c1-3-7(8,9)4-5(10)6(11)12-2/h5H,3-4,10H2,1-2H3/t5-/m0/s1
InChIKeyDLUVCUJPQXAUAO-YFKPBYRVSA-N
XLogP0.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.18
LogP ≤ 50.92
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-difluorohexanoate?
The IUPAC name of methyl (2S)-2-amino-4,4-difluorohexanoate (CID 59430998) is methyl (2S)-2-amino-4,4-difluorohexanoate.
What is the SMILES notation for methyl (2S)-2-amino-4,4-difluorohexanoate?
The canonical SMILES for methyl (2S)-2-amino-4,4-difluorohexanoate is CCC(F)(F)C[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-4,4-difluorohexanoate?
The InChIKey is DLUVCUJPQXAUAO-YFKPBYRVSA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-3-7(8,9)4-5(10)6(11)12-2/h5H,3-4,10H2,1-2H3/t5-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4,4-difluorohexanoate?
methyl (2S)-2-amino-4,4-difluorohexanoate has a molecular weight of 181.18 g/mol, XLogP of 0.92, 4 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-difluorohexanoate is sourced from PubChem (CID 59430998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).