2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride

C9H11ClF7NO3 — CID 42602457

IUPAC2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride
SMILESCl.NCC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F7NO3.ClH/c10-7(11,8(12,13)9(14,15)16)4-20-6(19)2-1-5(18)3-17;/h1-4,17H2;1H
InChIKeyPLGHHHBLGYMUEP-UHFFFAOYSA-N
MW349.63 g/mol
LogP2.09
Rot. Bonds7

About 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride

2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride (PubChem CID 42602457) has the molecular formula C9H11ClF7NO3 and a molecular weight of 349.63 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride
PubChem CID42602457
Molecular FormulaC9H11ClF7NO3
Molecular Weight349.63 g/mol
Exact Mass349.03
IUPAC Name2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride
SMILESCl.NCC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C9H10F7NO3.ClH/c10-7(11,8(12,13)9(14,15)16)4-20-6(19)2-1-5(18)3-17;/h1-4,17H2;1H
InChIKeyPLGHHHBLGYMUEP-UHFFFAOYSA-N
XLogP2.09
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.63
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-octadecyl butanedioate
CID 91740883
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
2,2,3,3,4,4,4-heptafluorobutyl 5-methylhexanoate
CID 91691554
bis(2,2,3,3,4,4,4-heptafluorobutyl) 3-methylpentanedioate
CID 101326111
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
4-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 1-O-(2,2,3,3-tetrafluoropropyl) butanedioate
CID 91734901
2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 10303542
1-O-(2,2,3,3,4,4,4-heptafluorobutyl) 5-O-(2-methylhexan-3-yl) pentanedioate
CID 91741460
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 3-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)propanoate
CID 118404135
(2-aminoacetyl) 5-amino-4-oxopentanoate
CID 87872169
difluoromethyl 5-amino-4-oxopentanoate
CID 141396702

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride?
The IUPAC name of 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride (CID 42602457) is 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride is Cl.NCC(=O)CCC(=O)OCC(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride?
The InChIKey is PLGHHHBLGYMUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F7NO3.ClH/c10-7(11,8(12,13)9(14,15)16)4-20-6(19)2-1-5(18)3-17;/h1-4,17H2;1H.
What are the key properties of 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride?
2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride has a molecular weight of 349.63 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluorobutyl 5-amino-4-oxopentanoate;hydrochloride is sourced from PubChem (CID 42602457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).