2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C19H18F9NO4 — CID 156529380

IUPAC2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)C(C(C(F)(F)F)C(F)(F)F)O2
InChIInChI=1S/C19H18F9NO4/c20-17(21,22)14(18(23,24)25)13-12(10-2-1-3-11(8-10)32-19(26,27)28)9-16(33-13)4-6-29(7-5-16)15(30)31/h1-3,8,12-14H,4-7,9H2,(H,30,31)
InChIKeyDQOLRXOFHSBCBR-UHFFFAOYSA-N
MW495.34 g/mol
LogP5.71
Rot. Bonds3

About 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 156529380) has the molecular formula C19H18F9NO4 and a molecular weight of 495.34 g/mol. Its IUPAC name is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID156529380
Molecular FormulaC19H18F9NO4
Molecular Weight495.34 g/mol
Exact Mass495.11
IUPAC Name2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)C(C(C(F)(F)F)C(F)(F)F)O2
InChIInChI=1S/C19H18F9NO4/c20-17(21,22)14(18(23,24)25)13-12(10-2-1-3-11(8-10)32-19(26,27)28)9-16(33-13)4-6-29(7-5-16)15(30)31/h1-3,8,12-14H,4-7,9H2,(H,30,31)
InChIKeyDQOLRXOFHSBCBR-UHFFFAOYSA-N
XLogP5.71
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.34
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 156529380) is 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)C(C(C(F)(F)F)C(F)(F)F)O2.
What is the InChIKey of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is DQOLRXOFHSBCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F9NO4/c20-17(21,22)14(18(23,24)25)13-12(10-2-1-3-11(8-10)32-19(26,27)28)9-16(33-13)4-6-29(7-5-16)15(30)31/h1-3,8,12-14H,4-7,9H2,(H,30,31).
What are the key properties of 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 495.34 g/mol, XLogP of 5.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,1,3,3,3-hexafluoropropan-2-yl)-3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 156529380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).