(1S,7R,8R,10S)-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 90691785

IUPAC(1S,7R,8R,10S)-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]2[C@H]2C[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-
InChIKeyBOUCXMWHJJYALW-FNFFVJSTSA-N
MW383.34 g/mol
LogP4.74
Rot. Bonds4

About (1S,7R,8R,10S)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol

(1S,7R,8R,10S)-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 90691785) has the molecular formula C19H17F4NO3 and a molecular weight of 383.34 g/mol. Its IUPAC name is (1S,7R,8R,10S)-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(1S,7R,8R,10S)-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 CID90691785
Molecular FormulaC19H17F4NO3
Molecular Weight383.34 g/mol
Exact Mass383.11
IUPAC Name(1S,7R,8R,10S)-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]2[C@H]2C[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-
InChIKeyBOUCXMWHJJYALW-FNFFVJSTSA-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 (1S,7R,8R,10S)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,7S,8R)-8-methyl-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.2.02,6]undeca-2,5-diene-3,5-diol
CID 90694266
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90715851
(1S,7R,8R,10S)-4-(2,3,4-trifluorophenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90727706
4-[3-(Trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90792166
(1R,7S,8S,10R)-4-[4-methoxy-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90797945
(1S,7R,8R,10S)-4-(3-fluoro-4-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90868686
[4-[1-[1-(4-Acetyloxyphenyl)-2,5-dihydroxy-4-methylpyrrol-3-yl]-3-(trifluoromethyl)pentyl]phenyl] acetate
CID 90902556
(1S,7R,8R,10S)-4-(4-fluoro-3-methylphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90913134
(1S,7R,8R,10S)-4-[2-fluoro-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 90955561
(1R,7S,8S,10R)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91015500
(1S,7R,8R,10S)-4-[3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 91018930
(1S,7R,10S)-4-[2-(2-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol
CID 91031780

Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,10S)-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 (1S,7R,8R,10S)-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 90691785) is (1S,7R,8R,10S)-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 (1S,7R,8R,10S)-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 (1S,7R,8R,10S)-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]2[C@H]2C[C@H]21.
What is the InChIKey of (1S,7R,8R,10S)-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-FNFFVJSTSA-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-.
What are the key properties of (1S,7R,8R,10S)-4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5-diene-3,5-diol?
(1S,7R,8R,10S)-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 (1S,7R,8R,10S)-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 90691785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).