ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate

C10H10F11NO2 — CID 10548117

IUPACethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate
SMILESCCOC(=O)CC(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F11NO2/c1-2-24-5(23)3-4(22)6(11,12)7(13,14)8(15,16)9(17,18)10(19,20)21/h4H,2-3,22H2,1H3
InChIKeySQRISDJOYLEBBH-UHFFFAOYSA-N
MW385.17 g/mol
LogP3.37
Rot. Bonds7

About ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate

ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate (PubChem CID 10548117) has the molecular formula C10H10F11NO2 and a molecular weight of 385.17 g/mol. Its IUPAC name is ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate.

Molecular Properties

Compound Nameethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate
PubChem CID10548117
Molecular FormulaC10H10F11NO2
Molecular Weight385.17 g/mol
Exact Mass385.05
IUPAC Nameethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate
SMILESCCOC(=O)CC(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H10F11NO2/c1-2-24-5(23)3-4(22)6(11,12)7(13,14)8(15,16)9(17,18)10(19,20)21/h4H,2-3,22H2,1H3
InChIKeySQRISDJOYLEBBH-UHFFFAOYSA-N
XLogP3.37
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate with MolForge

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Related Compounds

Ethyl 3-amino-3-(3,3-difluorocyclobutyl)propanoate
CID 138987618
(3S)-3-amino-2,2-difluorooctanoic acid
CID 10823435
3-Amino-2,4,4-trifluorodecanoic acid
CID 57182305
methyl (2S)-2-amino-4,4-difluorooctanoate
CID 58350213
Methyl 2-amino-4,4-difluorooctanoate
CID 76729295
Methyl 2-aminomethyl-5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecanoate
CID 86607049
Fluoro 3-amino-2,2-difluorooctanoate
CID 88220231
7-O-hexadecyl 1-O-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) 2-aminoheptanedioate
CID 88325087
Rac-methyl-2-amino-6,6,7,7,7-pentafluoroheptanoate hydrochloride
CID 90115377
Methyl 2-amino-6,6,7,7,7-pentafluoroheptanoate
CID 90115378
2,2-Difluoro-3-aminododecanoic acid methyl ester
CID 101045440
Ethyl (3R)-3-amino-3-(4,4-difluorocyclohexyl)propanoate
CID 121426455

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate?
The IUPAC name of ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate (CID 10548117) is ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate.
What is the SMILES notation for ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate?
The canonical SMILES for ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate is CCOC(=O)CC(N)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate?
The InChIKey is SQRISDJOYLEBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F11NO2/c1-2-24-5(23)3-4(22)6(11,12)7(13,14)8(15,16)9(17,18)10(19,20)21/h4H,2-3,22H2,1H3.
What are the key properties of ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate?
ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate has a molecular weight of 385.17 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-4,4,5,5,6,6,7,7,8,8,8-undecafluorooctanoate is sourced from PubChem (CID 10548117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).