methyl 2-amino-4,4-difluorobutanoate;hydrochloride

C5H10ClF2NO2 — CID 71757569

IUPACmethyl 2-amino-4,4-difluorobutanoate;hydrochloride
SMILESCOC(=O)C(N)CC(F)F.Cl
InChIInChI=1S/C5H9F2NO2.ClH/c1-10-5(9)3(8)2-4(6)7;/h3-4H,2,8H2,1H3;1H
InChIKeyLTLMGMDHRNVCAJ-UHFFFAOYSA-N
MW189.59 g/mol
LogP0.56
Rot. Bonds3

About methyl 2-amino-4,4-difluorobutanoate;hydrochloride

methyl 2-amino-4,4-difluorobutanoate;hydrochloride (PubChem CID 71757569) has the molecular formula C5H10ClF2NO2 and a molecular weight of 189.59 g/mol. Its IUPAC name is methyl 2-amino-4,4-difluorobutanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-amino-4,4-difluorobutanoate;hydrochloride
PubChem CID71757569
Molecular FormulaC5H10ClF2NO2
Molecular Weight189.59 g/mol
Exact Mass189.04
IUPAC Namemethyl 2-amino-4,4-difluorobutanoate;hydrochloride
SMILESCOC(=O)C(N)CC(F)F.Cl
InChIInChI=1S/C5H9F2NO2.ClH/c1-10-5(9)3(8)2-4(6)7;/h3-4H,2,8H2,1H3;1H
InChIKeyLTLMGMDHRNVCAJ-UHFFFAOYSA-N
XLogP0.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.59
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Alanine methyl ester hydrochloride
CID 2733257
Alanine, methyl ester, hydrochloride (1:1)
CID 2756298
Methyl D-alaninate hydrochloride
CID 11182647
2-Aminobutyric acid methyl ester
CID 151013
ethyl (2S)-2-aminobutanoate hydrochloride
CID 12844024
methyl (2R)-2-aminobutanoate hydrochloride
CID 13283516
Methyl 3,3,3-trifluoroalaninate
CID 14825459
Methyl 2-aminobutanoate hydrochloride
CID 13283515
Methyl 3-amino-4,4,4-trifluorobutanoate
CID 10855938
Ethyl 2-amino-3,3,3-trifluoropropanoate
CID 10910004
Methyl 2-amino-3,3,3-trifluoropropanoate hydrochloride
CID 14825460
Ethyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
CID 23635341

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4,4-difluorobutanoate;hydrochloride?
The IUPAC name of methyl 2-amino-4,4-difluorobutanoate;hydrochloride (CID 71757569) is methyl 2-amino-4,4-difluorobutanoate;hydrochloride.
What is the SMILES notation for methyl 2-amino-4,4-difluorobutanoate;hydrochloride?
The canonical SMILES for methyl 2-amino-4,4-difluorobutanoate;hydrochloride is COC(=O)C(N)CC(F)F.Cl.
What is the InChIKey of methyl 2-amino-4,4-difluorobutanoate;hydrochloride?
The InChIKey is LTLMGMDHRNVCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F2NO2.ClH/c1-10-5(9)3(8)2-4(6)7;/h3-4H,2,8H2,1H3;1H.
What are the key properties of methyl 2-amino-4,4-difluorobutanoate;hydrochloride?
methyl 2-amino-4,4-difluorobutanoate;hydrochloride has a molecular weight of 189.59 g/mol, XLogP of 0.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4,4-difluorobutanoate;hydrochloride is sourced from PubChem (CID 71757569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).