[(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate

C18H20F3NO2 — CID 6364826

IUPAC[(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate
SMILESCC1(C)/C(=N/OC(=O)c2cccc(C(F)(F)F)c2)[C@]2(C)CCC1C2
InChIInChI=1S/C18H20F3NO2/c1-16(2)13-7-8-17(3,10-13)15(16)22-24-14(23)11-5-4-6-12(9-11)18(19,20)21/h4-6,9,13H,7-8,10H2,1-3H3/b22-15-/t13?,17-/m1/s1
InChIKeyGVRAGWKCKYOGKM-KFZOWFBCSA-N
MW339.36 g/mol
LogP5.06
Rot. Bonds2

About [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate

[(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate (PubChem CID 6364826) has the molecular formula C18H20F3NO2 and a molecular weight of 339.36 g/mol. Its IUPAC name is [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate
PubChem CID6364826
Molecular FormulaC18H20F3NO2
Molecular Weight339.36 g/mol
Exact Mass339.14
IUPAC Name[(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate
SMILESCC1(C)/C(=N/OC(=O)c2cccc(C(F)(F)F)c2)[C@]2(C)CCC1C2
InChIInChI=1S/C18H20F3NO2/c1-16(2)13-7-8-17(3,10-13)15(16)22-24-14(23)11-5-4-6-12(9-11)18(19,20)21/h4-6,9,13H,7-8,10H2,1-3H3/b22-15-/t13?,17-/m1/s1
InChIKeyGVRAGWKCKYOGKM-KFZOWFBCSA-N
XLogP5.06
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.36
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[({[4-(Tert-butyl)cyclohexyliden]amino}oxy)carbonyl]-4-fluorobenzene
CID 1474470
2-{[(2,6-Difluorobenzoyl)oxy]imino}-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 5844541
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one O-(4-methylbenzoyl)oxime
CID 6373579
(1R,4R,7S,Z)-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one O-(4-methylbenzoyl) oxime
CID 17572843
(4-fluorophenyl)({[(2E)-1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene]amino}oxy)methanone
CID 5752465
1,7,7-trimethylbicyclo[2.2.1]heptan-2-one O-(3-methylbenzoyl)oxime
CID 9590732
[(1,1,1-Trifluoro-3-phenylpropan-2-ylidene)amino] 3,5-bis(trifluoromethyl)benzoate
CID 2740466
[(E)-1-(3,4-difluorophenyl)ethylideneamino] 4-tert-butylbenzoate
CID 9583123
[[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 4-tert-butylbenzoate
CID 2729126
[(1,3,3-Trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-tert-butylbenzoate
CID 4585590
[(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 2,6-difluorobenzoate
CID 2801624
[(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanylidene)amino] 4-fluorobenzoate
CID 3098251

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate?
The IUPAC name of [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate (CID 6364826) is [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate is CC1(C)/C(=N/OC(=O)c2cccc(C(F)(F)F)c2)[C@]2(C)CCC1C2.
What is the InChIKey of [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate?
The InChIKey is GVRAGWKCKYOGKM-KFZOWFBCSA-N. The full InChI is InChI=1S/C18H20F3NO2/c1-16(2)13-7-8-17(3,10-13)15(16)22-24-14(23)11-5-4-6-12(9-11)18(19,20)21/h4-6,9,13H,7-8,10H2,1-3H3/b22-15-/t13?,17-/m1/s1.
What are the key properties of [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate?
[(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate has a molecular weight of 339.36 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 6364826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).