(1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol

C19H17F4NO3 — CID 91538747

IUPAC(1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(OC(F)(F)C(F)F)cc1)[C@@H]1CC[C@@H]2C2C[C@H]21
InChIInChI=1S/C19H17F4NO3/c20-18(21)19(22,23)27-9-3-1-8(2-4-9)24-16(25)14-10-5-6-11(13-7-12(10)13)15(14)17(24)26/h1-4,10-13,18,25-26H,5-7H2/t10-,11-,12+,13?/m1/s1
InChIKeyBOUCXMWHJJYALW-FKJOKYEKSA-N
MW383.34 g/mol
LogP4.74
Rot. Bonds4

About (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol

(1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (PubChem CID 91538747) has the molecular formula C19H17F4NO3 and a molecular weight of 383.34 g/mol. Its IUPAC name is (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol.

Molecular Properties

Compound Name(1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
PubChem CID91538747
Molecular FormulaC19H17F4NO3
Molecular Weight383.34 g/mol
Exact Mass383.11
IUPAC Name(1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(OC(F)(F)C(F)F)cc1)[C@@H]1CC[C@@H]2C2C[C@H]21
InChIInChI=1S/C19H17F4NO3/c20-18(21)19(22,23)27-9-3-1-8(2-4-9)24-16(25)14-10-5-6-11(13-7-12(10)13)15(14)17(24)26/h1-4,10-13,18,25-26H,5-7H2/t10-,11-,12+,13?/m1/s1
InChIKeyBOUCXMWHJJYALW-FKJOKYEKSA-N
XLogP4.74
TPSA54.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The IUPAC name of (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol (CID 91538747) is (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol.
What is the SMILES notation for (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The canonical SMILES for (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is Oc1c2c(c(O)n1-c1ccc(OC(F)(F)C(F)F)cc1)[C@@H]1CC[C@@H]2C2C[C@H]21.
What is the InChIKey of (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
The InChIKey is BOUCXMWHJJYALW-FKJOKYEKSA-N. The full InChI is InChI=1S/C19H17F4NO3/c20-18(21)19(22,23)27-9-3-1-8(2-4-9)24-16(25)14-10-5-6-11(13-7-12(10)13)15(14)17(24)26/h1-4,10-13,18,25-26H,5-7H2/t10-,11-,12+,13?/m1/s1.
What are the key properties of (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
(1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol has a molecular weight of 383.34 g/mol, XLogP of 4.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,10R)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol is sourced from PubChem (CID 91538747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).