ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate

C11H20F3NO2 — CID 116534719

IUPACethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate
SMILESCCOC(=O)CCNC(C)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-3-17-10(16)6-8-15-9(2)5-4-7-11(12,13)14/h9,15H,3-8H2,1-2H3
InChIKeyHMFVWQNODJGSPB-UHFFFAOYSA-N
MW255.28 g/mol
LogP2.65
Rot. Bonds8

About ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate

ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate (PubChem CID 116534719) has the molecular formula C11H20F3NO2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate
PubChem CID116534719
Molecular FormulaC11H20F3NO2
Molecular Weight255.28 g/mol
Exact Mass255.14
IUPAC Nameethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate
SMILESCCOC(=O)CCNC(C)CCCC(F)(F)F
InChIInChI=1S/C11H20F3NO2/c1-3-17-10(16)6-8-15-9(2)5-4-7-11(12,13)14/h9,15H,3-8H2,1-2H3
InChIKeyHMFVWQNODJGSPB-UHFFFAOYSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 3-(cyclohexylamino)propanoate
CID 243063
Ethyl 3-(butylamino)-4,4,5,5,6,6,6-heptafluorohexanoate
CID 121003731
Ethyl 3-(cyclopentylamino)-2,2-difluoropropanoate
CID 57634998
Ethyl 3-(cyclopentylamino)-2-fluoro-2-methylpropanoate
CID 57955537
3-Cyclohexylamino-2,2-difluoropropionic acid ethyl ester
CID 57955544
Ethyl 3-(cyclohexylamino)-2-fluoro-2-methylpropanoate
CID 57955635
ethyl 2,2-difluoro-3-[[(3R)-3-methylcyclopentyl]amino]propanoate
CID 57955661
3-Cyclobutylamino-2,2-difluoropropionic acid ethyl ester
CID 58015120
(R)-methyl 3-(3,3-difluorocyclopentylamino)-2,2-dimethylpropanoate
CID 58484952
Methyl 3-(cyclopentylamino)-2,2-difluoropropanoate
CID 67117821
Methyl 3-[(3,3-difluorocyclopentyl)amino]-2,2-dimethylpropanoate
CID 67446472
Ethyl 3-[(4,4-difluorocyclohexyl)amino]propanoate
CID 68868826

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate?
The IUPAC name of ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate (CID 116534719) is ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate?
The canonical SMILES for ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate is CCOC(=O)CCNC(C)CCCC(F)(F)F.
What is the InChIKey of ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate?
The InChIKey is HMFVWQNODJGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3NO2/c1-3-17-10(16)6-8-15-9(2)5-4-7-11(12,13)14/h9,15H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate?
ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate has a molecular weight of 255.28 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(6,6,6-trifluorohexan-2-ylamino)propanoate is sourced from PubChem (CID 116534719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).