[1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

C24H19F14NO4 — CID 91748295

IUPAC[1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)N(CC(COc1cccc2ccccc12)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H19F14NO4/c1-12(2)39(17(40)19(25,26)21(29,30)23(33,34)35)10-14(43-18(41)20(27,28)22(31,32)24(36,37)38)11-42-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3
InChIKeyXBHHNHGLKOIVNW-UHFFFAOYSA-N
MW651.39 g/mol
LogP7.03
Rot. Bonds11

About [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate

[1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91748295) has the molecular formula C24H19F14NO4 and a molecular weight of 651.39 g/mol. Its IUPAC name is [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91748295
Molecular FormulaC24H19F14NO4
Molecular Weight651.39 g/mol
Exact Mass651.11
IUPAC Name[1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCC(C)N(CC(COc1cccc2ccccc12)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H19F14NO4/c1-12(2)39(17(40)19(25,26)21(29,30)23(33,34)35)10-14(43-18(41)20(27,28)22(31,32)24(36,37)38)11-42-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3
InChIKeyXBHHNHGLKOIVNW-UHFFFAOYSA-N
XLogP7.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.39
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91748295) is [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is CC(C)N(CC(COc1cccc2ccccc12)OC(=O)C(F)(F)C(F)(F)C(F)(F)F)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is XBHHNHGLKOIVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F14NO4/c1-12(2)39(17(40)19(25,26)21(29,30)23(33,34)35)10-14(43-18(41)20(27,28)22(31,32)24(36,37)38)11-42-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14H,10-11H2,1-2H3.
What are the key properties of [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 651.39 g/mol, XLogP of 7.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,2,3,3,4,4,4-heptafluorobutanoyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91748295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).