ethyl 3-amino-4,4-difluoro-3-methylbutanoate

C7H13F2NO2 — CID 138989274

IUPACethyl 3-amino-4,4-difluoro-3-methylbutanoate
SMILESCCOC(=O)CC(C)(N)C(F)F
InChIInChI=1S/C7H13F2NO2/c1-3-12-5(11)4-7(2,10)6(8)9/h6H,3-4,10H2,1-2H3
InChIKeyUKGYBBQORLOUIR-UHFFFAOYSA-N
MW181.18 g/mol
LogP0.92
Rot. Bonds4

About ethyl 3-amino-4,4-difluoro-3-methylbutanoate

ethyl 3-amino-4,4-difluoro-3-methylbutanoate (PubChem CID 138989274) has the molecular formula C7H13F2NO2 and a molecular weight of 181.18 g/mol. Its IUPAC name is ethyl 3-amino-4,4-difluoro-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-amino-4,4-difluoro-3-methylbutanoate
PubChem CID138989274
Molecular FormulaC7H13F2NO2
Molecular Weight181.18 g/mol
Exact Mass181.09
IUPAC Nameethyl 3-amino-4,4-difluoro-3-methylbutanoate
SMILESCCOC(=O)CC(C)(N)C(F)F
InChIInChI=1S/C7H13F2NO2/c1-3-12-5(11)4-7(2,10)6(8)9/h6H,3-4,10H2,1-2H3
InChIKeyUKGYBBQORLOUIR-UHFFFAOYSA-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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Related Compounds

ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate
CID 10847376
Ethyl 3-amino-3-methylbutanoate
CID 11480520
Ethyl 3-amino-3-methylbutanoate hydrochloride
CID 15578558
Methyl 3-amino-3-methylbutanoate
CID 18667677
Ethyl 3-amino-3-(difluoromethyl)pentanoate
CID 145867423
Methyl 3-amino-4,4,4-trifluoro-3-methylbutanoate
CID 19898141
Ethyl 3-amino-4,4,4-trifluoro-3-methylbutanoate
CID 88566742
ethyl (3S)-3-amino-4,4,4-trifluoro-3-methylbutanoate
CID 89871550
Ethyl 2-amino-4,4-difluoro-2-methylbutanoate
CID 105439210
propyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methylbutanoate
CID 140273270
propyl (2S,3S)-3-amino-4,4,4-trifluoro-2-methylbutanoate
CID 140273274
ethyl (2S,3S)-3-amino-4,4,4-trifluoro-2-methylbutanoate
CID 140273446

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,4-difluoro-3-methylbutanoate?
The IUPAC name of ethyl 3-amino-4,4-difluoro-3-methylbutanoate (CID 138989274) is ethyl 3-amino-4,4-difluoro-3-methylbutanoate.
What is the SMILES notation for ethyl 3-amino-4,4-difluoro-3-methylbutanoate?
The canonical SMILES for ethyl 3-amino-4,4-difluoro-3-methylbutanoate is CCOC(=O)CC(C)(N)C(F)F.
What is the InChIKey of ethyl 3-amino-4,4-difluoro-3-methylbutanoate?
The InChIKey is UKGYBBQORLOUIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO2/c1-3-12-5(11)4-7(2,10)6(8)9/h6H,3-4,10H2,1-2H3.
What are the key properties of ethyl 3-amino-4,4-difluoro-3-methylbutanoate?
ethyl 3-amino-4,4-difluoro-3-methylbutanoate 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 ethyl 3-amino-4,4-difluoro-3-methylbutanoate is sourced from PubChem (CID 138989274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).