2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate

C22H34F5NO5 — CID 142644174

IUPAC2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)OCC(F)(F)C(F)(F)F)N(C=O)OC1CCCCO1
InChIInChI=1S/C22H34F5NO5/c1-2-8-18(28(15-29)33-19-11-6-7-12-31-19)17(13-16-9-4-3-5-10-16)20(30)32-14-21(23,24)22(25,26)27/h15-19H,2-14H2,1H3/t17-,18+,19?/m1/s1
InChIKeySRNJENQBKKXPDH-YTYFACEESA-N
MW487.51 g/mol
LogP5.40
Rot. Bonds12

About 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate

2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate (PubChem CID 142644174) has the molecular formula C22H34F5NO5 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate.

Molecular Properties

Compound Name2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate
PubChem CID142644174
Molecular FormulaC22H34F5NO5
Molecular Weight487.51 g/mol
Exact Mass487.24
IUPAC Name2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate
SMILESCCC[C@@H]([C@@H](CC1CCCCC1)C(=O)OCC(F)(F)C(F)(F)F)N(C=O)OC1CCCCO1
InChIInChI=1S/C22H34F5NO5/c1-2-8-18(28(15-29)33-19-11-6-7-12-31-19)17(13-16-9-4-3-5-10-16)20(30)32-14-21(23,24)22(25,26)27/h15-19H,2-14H2,1H3/t17-,18+,19?/m1/s1
InChIKeySRNJENQBKKXPDH-YTYFACEESA-N
XLogP5.40
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate?
The IUPAC name of 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate (CID 142644174) is 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate.
What is the SMILES notation for 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate?
The canonical SMILES for 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate is CCC[C@@H]([C@@H](CC1CCCCC1)C(=O)OCC(F)(F)C(F)(F)F)N(C=O)OC1CCCCO1.
What is the InChIKey of 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate?
The InChIKey is SRNJENQBKKXPDH-YTYFACEESA-N. The full InChI is InChI=1S/C22H34F5NO5/c1-2-8-18(28(15-29)33-19-11-6-7-12-31-19)17(13-16-9-4-3-5-10-16)20(30)32-14-21(23,24)22(25,26)27/h15-19H,2-14H2,1H3/t17-,18+,19?/m1/s1.
What are the key properties of 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate?
2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate has a molecular weight of 487.51 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,3-pentafluoropropyl (2R,3S)-2-(cyclohexylmethyl)-3-[formyl(oxan-2-yloxy)amino]hexanoate is sourced from PubChem (CID 142644174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).