N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide

C12H11F12NO4 — CID 92905108

IUPACN-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide
SMILESCCC(=O)NC(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F12NO4/c1-2-6(26)25-7(9(13,14)15,10(16,17)18)27-3-5-4-28-8(29-5,11(19,20)21)12(22,23)24/h5H,2-4H2,1H3,(H,25,26)/t5-/m0/s1
InChIKeyICBZFGYKQNGGOK-YFKPBYRVSA-N
MW461.20 g/mol
LogP3.59
Rot. Bonds5

About N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide

N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide (PubChem CID 92905108) has the molecular formula C12H11F12NO4 and a molecular weight of 461.20 g/mol. Its IUPAC name is N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide
PubChem CID92905108
Molecular FormulaC12H11F12NO4
Molecular Weight461.20 g/mol
Exact Mass461.05
IUPAC NameN-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide
SMILESCCC(=O)NC(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C12H11F12NO4/c1-2-6(26)25-7(9(13,14)15,10(16,17)18)27-3-5-4-28-8(29-5,11(19,20)21)12(22,23)24/h5H,2-4H2,1H3,(H,25,26)/t5-/m0/s1
InChIKeyICBZFGYKQNGGOK-YFKPBYRVSA-N
XLogP3.59
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.20
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide?
The IUPAC name of N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide (CID 92905108) is N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide.
What is the SMILES notation for N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide?
The canonical SMILES for N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide is CCC(=O)NC(OC[C@H]1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide?
The InChIKey is ICBZFGYKQNGGOK-YFKPBYRVSA-N. The full InChI is InChI=1S/C12H11F12NO4/c1-2-6(26)25-7(9(13,14)15,10(16,17)18)27-3-5-4-28-8(29-5,11(19,20)21)12(22,23)24/h5H,2-4H2,1H3,(H,25,26)/t5-/m0/s1.
What are the key properties of N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide?
N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide has a molecular weight of 461.20 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(4S)-2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]propanamide is sourced from PubChem (CID 92905108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).