methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate

C9H16F3NO2 — CID 174676834

IUPACmethyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate
SMILESCOC(=O)C(N)CCC(CF)(CF)CF
InChIInChI=1S/C9H16F3NO2/c1-15-8(14)7(13)2-3-9(4-10,5-11)6-12/h7H,2-6,13H2,1H3
InChIKeyAFQGFQVTGXAKSM-UHFFFAOYSA-N
MW227.23 g/mol
LogP1.16
Rot. Bonds7

About methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate

methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate (PubChem CID 174676834) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate
PubChem CID174676834
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namemethyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate
SMILESCOC(=O)C(N)CCC(CF)(CF)CF
InChIInChI=1S/C9H16F3NO2/c1-15-8(14)7(13)2-3-9(4-10,5-11)6-12/h7H,2-6,13H2,1H3
InChIKeyAFQGFQVTGXAKSM-UHFFFAOYSA-N
XLogP1.16
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-amino-4-fluorobutanoate
CID 124512753
methyl (2R)-2-amino-6,6,6-trifluorohexanoate
CID 122585346
methyl 2-amino-5-fluoropentanoate
CID 81106108
methyl 2-aminopentanoate
CID 533890
methyl 2-amino-6,6,6-trifluoro-5-hydroxyhexanoate
CID 90115107
methyl (2R)-2,4-diaminobutanoate;dihydrochloride
CID 155920841
dimethyl (2S)-2-amino(1,2,3,4,5-13C5)pentanedioate
CID 171381659
methyl 2-amino-4-(trifluoromethylsulfanyl)butanoate
CID 11127699
methyl (2S)-2-amino-4-sulfanylbutanoate;hydrochloride
CID 142639928
methyl 2-amino-4,4,4-trifluorobutanoate;hydrochloride
CID 44717559
methyl (2S)-2-aminohexanoate
CID 7018840
(4R)-4-amino-5-methoxy-5-oxopentanoic acid
CID 54301988

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate?
The IUPAC name of methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate (CID 174676834) is methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate.
What is the SMILES notation for methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate?
The canonical SMILES for methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate is COC(=O)C(N)CCC(CF)(CF)CF.
What is the InChIKey of methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate?
The InChIKey is AFQGFQVTGXAKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-15-8(14)7(13)2-3-9(4-10,5-11)6-12/h7H,2-6,13H2,1H3.
What are the key properties of methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate?
methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate has a molecular weight of 227.23 g/mol, XLogP of 1.16, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-fluoro-5,5-bis(fluoromethyl)hexanoate is sourced from PubChem (CID 174676834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).