(1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one

C19H19F3O2 — CID 90774741

IUPAC(1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3O2/c1-17(2)13-8-9-18(17,3)16(24)12(13)10-15(23)11-6-4-5-7-14(11)19(20,21)22/h4-7,10,13H,8-9H2,1-3H3/t13-,18+/m0/s1
InChIKeyZDECDMARFCGBKP-SCLBCKFNSA-N
MW336.35 g/mol
LogP4.84
Rot. Bonds2

About (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one

(1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one (PubChem CID 90774741) has the molecular formula C19H19F3O2 and a molecular weight of 336.35 g/mol. Its IUPAC name is (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one
PubChem CID90774741
Molecular FormulaC19H19F3O2
Molecular Weight336.35 g/mol
Exact Mass336.13
IUPAC Name(1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C19H19F3O2/c1-17(2)13-8-9-18(17,3)16(24)12(13)10-15(23)11-6-4-5-7-14(11)19(20,21)22/h4-7,10,13H,8-9H2,1-3H3/t13-,18+/m0/s1
InChIKeyZDECDMARFCGBKP-SCLBCKFNSA-N
XLogP4.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one (CID 90774741) is (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=CC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one?
The InChIKey is ZDECDMARFCGBKP-SCLBCKFNSA-N. The full InChI is InChI=1S/C19H19F3O2/c1-17(2)13-8-9-18(17,3)16(24)12(13)10-15(23)11-6-4-5-7-14(11)19(20,21)22/h4-7,10,13H,8-9H2,1-3H3/t13-,18+/m0/s1.
What are the key properties of (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one?
(1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one has a molecular weight of 336.35 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1,7,7-trimethyl-3-[2-oxo-2-[2-(trifluoromethyl)phenyl]ethylidene]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 90774741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).