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

C16H11F12NO4 — CID 46499720

IUPACN-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
SMILESO=C(NC(OCC1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H11F12NO4/c17-13(18,19)11(14(20,21)22,29-10(30)8-4-2-1-3-5-8)31-6-9-7-32-12(33-9,15(23,24)25)16(26,27)28/h1-5,9H,6-7H2,(H,29,30)
InChIKeyFVVRGNVQIPZOMZ-UHFFFAOYSA-N
MW509.24 g/mol
LogP4.49
Rot. Bonds5

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

N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide (PubChem CID 46499720) has the molecular formula C16H11F12NO4 and a molecular weight of 509.24 g/mol. Its IUPAC name is N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide.

Molecular Properties

Compound NameN-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
PubChem CID46499720
Molecular FormulaC16H11F12NO4
Molecular Weight509.24 g/mol
Exact Mass509.05
IUPAC NameN-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
SMILESO=C(NC(OCC1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F)c1ccccc1
InChIInChI=1S/C16H11F12NO4/c17-13(18,19)11(14(20,21)22,29-10(30)8-4-2-1-3-5-8)31-6-9-7-32-12(33-9,15(23,24)25)16(26,27)28/h1-5,9H,6-7H2,(H,29,30)
InChIKeyFVVRGNVQIPZOMZ-UHFFFAOYSA-N
XLogP4.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.24
LogP ≤ 54.49
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-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide?
The IUPAC name of N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide (CID 46499720) is N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide.
What is the SMILES notation for N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide?
The canonical SMILES for N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide is O=C(NC(OCC1COC(C(F)(F)F)(C(F)(F)F)O1)(C(F)(F)F)C(F)(F)F)c1ccccc1.
What is the InChIKey of N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide?
The InChIKey is FVVRGNVQIPZOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F12NO4/c17-13(18,19)11(14(20,21)22,29-10(30)8-4-2-1-3-5-8)31-6-9-7-32-12(33-9,15(23,24)25)16(26,27)28/h1-5,9H,6-7H2,(H,29,30).
What are the key properties of N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide?
N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide has a molecular weight of 509.24 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2,2-bis(trifluoromethyl)-1,3-dioxolan-4-yl]methoxy]-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide is sourced from PubChem (CID 46499720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).