ethyl 3-amino-4,4-difluorobutanoate;hydrochloride

C6H12ClF2NO2 — CID 86738809

IUPACethyl 3-amino-4,4-difluorobutanoate;hydrochloride
SMILESCCOC(=O)CC(N)C(F)F.Cl
InChIInChI=1S/C6H11F2NO2.ClH/c1-2-11-5(10)3-4(9)6(7)8;/h4,6H,2-3,9H2,1H3;1H
InChIKeySVIZYXWDEWEBFC-UHFFFAOYSA-N
MW203.62 g/mol
LogP0.95
Rot. Bonds4

About ethyl 3-amino-4,4-difluorobutanoate;hydrochloride

ethyl 3-amino-4,4-difluorobutanoate;hydrochloride (PubChem CID 86738809) has the molecular formula C6H12ClF2NO2 and a molecular weight of 203.62 g/mol. Its IUPAC name is ethyl 3-amino-4,4-difluorobutanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-amino-4,4-difluorobutanoate;hydrochloride
PubChem CID86738809
Molecular FormulaC6H12ClF2NO2
Molecular Weight203.62 g/mol
Exact Mass203.05
IUPAC Nameethyl 3-amino-4,4-difluorobutanoate;hydrochloride
SMILESCCOC(=O)CC(N)C(F)F.Cl
InChIInChI=1S/C6H11F2NO2.ClH/c1-2-11-5(10)3-4(9)6(7)8;/h4,6H,2-3,9H2,1H3;1H
InChIKeySVIZYXWDEWEBFC-UHFFFAOYSA-N
XLogP0.95
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.62
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-aminobutyrate
CID 98103
ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate
CID 10847376
Ethyl 3-amino-4,4,4-trifluorobutanoate
CID 2774311
Methyl 3-amino-4,4,4-trifluorobutanoate
CID 10855938
Methyl 3-aminobutanoate hydrochloride
CID 12500431
Ethyl 2-amino-4,4,4-trifluorobutanoate hydrochloride
CID 23635341
(S)-Ethyl 3-aminobutanoate hydrochloride
CID 42614517
Methyl 3-amino-4,4,4-trifluorobutyrate hydrochloride
CID 44717682
Ethyl 3-amino-2,2-difluoropropanoate hydrochloride
CID 49853527
methyl (3S)-3-aminobutanoate hydrochloride
CID 53487346
methyl (3R)-3-aminobutanoate hydrochloride
CID 53487347
Ethyl 3-aminobutanoate hydrochloride
CID 74821439

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,4-difluorobutanoate;hydrochloride?
The IUPAC name of ethyl 3-amino-4,4-difluorobutanoate;hydrochloride (CID 86738809) is ethyl 3-amino-4,4-difluorobutanoate;hydrochloride.
What is the SMILES notation for ethyl 3-amino-4,4-difluorobutanoate;hydrochloride?
The canonical SMILES for ethyl 3-amino-4,4-difluorobutanoate;hydrochloride is CCOC(=O)CC(N)C(F)F.Cl.
What is the InChIKey of ethyl 3-amino-4,4-difluorobutanoate;hydrochloride?
The InChIKey is SVIZYXWDEWEBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F2NO2.ClH/c1-2-11-5(10)3-4(9)6(7)8;/h4,6H,2-3,9H2,1H3;1H.
What are the key properties of ethyl 3-amino-4,4-difluorobutanoate;hydrochloride?
ethyl 3-amino-4,4-difluorobutanoate;hydrochloride has a molecular weight of 203.62 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,4-difluorobutanoate;hydrochloride is sourced from PubChem (CID 86738809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).