dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate

C19H15F6NO5 — CID 168645958

IUPACdimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C=CC=C1
InChIInChI=1S/C19H15F6NO5/c1-30-15(27)13-5-3-4-10-26(14(13)16(28)31-2)12-8-6-11(7-9-12)17(29,18(20,21)22)19(23,24)25/h3-10,29H,1-2H3
InChIKeyZDOCCFUNGSZSNH-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.49
Rot. Bonds4

About dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168645958) has the molecular formula C19H15F6NO5 and a molecular weight of 451.32 g/mol. Its IUPAC name is dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate
PubChem CID168645958
Molecular FormulaC19H15F6NO5
Molecular Weight451.32 g/mol
Exact Mass451.09
IUPAC Namedimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C=CC=C1
InChIInChI=1S/C19H15F6NO5/c1-30-15(27)13-5-3-4-10-26(14(13)16(28)31-2)12-8-6-11(7-9-12)17(29,18(20,21)22)19(23,24)25/h3-10,29H,1-2H3
InChIKeyZDOCCFUNGSZSNH-UHFFFAOYSA-N
XLogP3.49
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate (CID 168645958) is dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is ZDOCCFUNGSZSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6NO5/c1-30-15(27)13-5-3-4-10-26(14(13)16(28)31-2)12-8-6-11(7-9-12)17(29,18(20,21)22)19(23,24)25/h3-10,29H,1-2H3.
What are the key properties of dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 451.32 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168645958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).