[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone

C21H18F3NO3 — CID 143972557

IUPAC[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone
SMILESC=C(OC)C1CN(C(=O)c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)C1
InChIInChI=1S/C21H18F3NO3/c1-12(28-2)14-10-25(11-14)19(26)13-7-8-16-15-5-3-4-6-17(15)20(27,18(16)9-13)21(22,23)24/h3-9,14,27H,1,10-11H2,2H3
InChIKeyAATTYORYCCIWIN-UHFFFAOYSA-N
MW389.37 g/mol
LogP3.70
Rot. Bonds3

About [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone

[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone (PubChem CID 143972557) has the molecular formula C21H18F3NO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone.

Molecular Properties

Compound Name[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone
PubChem CID143972557
Molecular FormulaC21H18F3NO3
Molecular Weight389.37 g/mol
Exact Mass389.12
IUPAC Name[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone
SMILESC=C(OC)C1CN(C(=O)c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)C1
InChIInChI=1S/C21H18F3NO3/c1-12(28-2)14-10-25(11-14)19(26)13-7-8-16-15-5-3-4-6-17(15)20(27,18(16)9-13)21(22,23)24/h3-9,14,27H,1,10-11H2,2H3
InChIKeyAATTYORYCCIWIN-UHFFFAOYSA-N
XLogP3.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone?
The IUPAC name of [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone (CID 143972557) is [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone.
What is the SMILES notation for [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone?
The canonical SMILES for [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone is C=C(OC)C1CN(C(=O)c2ccc3c(c2)C(O)(C(F)(F)F)c2ccccc2-3)C1.
What is the InChIKey of [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone?
The InChIKey is AATTYORYCCIWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO3/c1-12(28-2)14-10-25(11-14)19(26)13-7-8-16-15-5-3-4-6-17(15)20(27,18(16)9-13)21(22,23)24/h3-9,14,27H,1,10-11H2,2H3.
What are the key properties of [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone?
[9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone has a molecular weight of 389.37 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [9-hydroxy-9-(trifluoromethyl)fluoren-2-yl]-[3-(1-methoxyethenyl)azetidin-1-yl]methanone is sourced from PubChem (CID 143972557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).