methyl 2-amino-5,5-difluoro-6-phenylhexanoate

C13H17F2NO2 — CID 66939796

IUPACmethyl 2-amino-5,5-difluoro-6-phenylhexanoate
SMILESCOC(=O)C(N)CCC(F)(F)Cc1ccccc1
InChIInChI=1S/C13H17F2NO2/c1-18-12(17)11(16)7-8-13(14,15)9-10-5-3-2-4-6-10/h2-6,11H,7-9,16H2,1H3
InChIKeySWDDVFUSAKWAQT-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.14
Rot. Bonds6

About methyl 2-amino-5,5-difluoro-6-phenylhexanoate

methyl 2-amino-5,5-difluoro-6-phenylhexanoate (PubChem CID 66939796) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is methyl 2-amino-5,5-difluoro-6-phenylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-5,5-difluoro-6-phenylhexanoate
PubChem CID66939796
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Namemethyl 2-amino-5,5-difluoro-6-phenylhexanoate
SMILESCOC(=O)C(N)CCC(F)(F)Cc1ccccc1
InChIInChI=1S/C13H17F2NO2/c1-18-12(17)11(16)7-8-13(14,15)9-10-5-3-2-4-6-10/h2-6,11H,7-9,16H2,1H3
InChIKeySWDDVFUSAKWAQT-UHFFFAOYSA-N
XLogP2.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
methyl 2-amino-6-phenylhexanoate
CID 76830671
methyl (2R)-2-amino-5-phenylpentanoate;hydrochloride
CID 137346959
(2S)-2-amino-N-(cyanomethyl)-4,4-difluoro-5-phenylpentanamide
CID 87587969
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl 2-amino-4,4-difluoro-4-phenylbutanoate
CID 66940111
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl (2S)-2-amino-3-phenylpropanoate;phosphoric acid
CID 67831434
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5,5-difluoro-6-phenylhexanoate?
The IUPAC name of methyl 2-amino-5,5-difluoro-6-phenylhexanoate (CID 66939796) is methyl 2-amino-5,5-difluoro-6-phenylhexanoate.
What is the SMILES notation for methyl 2-amino-5,5-difluoro-6-phenylhexanoate?
The canonical SMILES for methyl 2-amino-5,5-difluoro-6-phenylhexanoate is COC(=O)C(N)CCC(F)(F)Cc1ccccc1.
What is the InChIKey of methyl 2-amino-5,5-difluoro-6-phenylhexanoate?
The InChIKey is SWDDVFUSAKWAQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-18-12(17)11(16)7-8-13(14,15)9-10-5-3-2-4-6-10/h2-6,11H,7-9,16H2,1H3.
What are the key properties of methyl 2-amino-5,5-difluoro-6-phenylhexanoate?
methyl 2-amino-5,5-difluoro-6-phenylhexanoate has a molecular weight of 257.28 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5,5-difluoro-6-phenylhexanoate is sourced from PubChem (CID 66939796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).