methyl 4-(trifluoromethyl)cubane-1-carboxylate

C11H9F3O2 — CID 155982311

IUPACmethyl 4-(trifluoromethyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41C(F)(F)F
InChIInChI=1S/C11H9F3O2/c1-16-8(15)9-2-5-3(9)7-4(9)6(2)10(5,7)11(12,13)14/h2-7H,1H3
InChIKeyVNKZUAXIEZXGSX-UHFFFAOYSA-N
MW230.19 g/mol
LogP1.46
Rot. Bonds1

About methyl 4-(trifluoromethyl)cubane-1-carboxylate

methyl 4-(trifluoromethyl)cubane-1-carboxylate (PubChem CID 155982311) has the molecular formula C11H9F3O2 and a molecular weight of 230.19 g/mol. Its IUPAC name is methyl 4-(trifluoromethyl)cubane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(trifluoromethyl)cubane-1-carboxylate
PubChem CID155982311
Molecular FormulaC11H9F3O2
Molecular Weight230.19 g/mol
Exact Mass230.06
IUPAC Namemethyl 4-(trifluoromethyl)cubane-1-carboxylate
SMILESCOC(=O)C12C3C4C1C1C2C3C41C(F)(F)F
InChIInChI=1S/C11H9F3O2/c1-16-8(15)9-2-5-3(9)7-4(9)6(2)10(5,7)11(12,13)14/h2-7H,1H3
InChIKeyVNKZUAXIEZXGSX-UHFFFAOYSA-N
XLogP1.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4-(trifluoromethyl)cubane-1-carboxylate 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

methyl prismane-1-carboxylate
CID 102022545
methyl (1R,2R,3R,6R,7R,8R)-pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4-carboxylate
CID 98554819
methyl 4-(aminomethyl)cubane-1-carboxylate
CID 59460933
methyl tetracyclo[3.3.0.02,4.03,6]oct-7-ene-4-carboxylate
CID 568595
methyl 4-[2-chloroethyl-(4-methoxycarbonylcubane-1-carbonyl)carbamoyl]cubane-1-carboxylate
CID 139052400
methyl 4-isocyanatocubane-1-carboxylate
CID 165344239
methyl 4-(2-oxoethyl)cubane-1-carboxylate
CID 22678870
methyl (1S,2S,3S,4S,5S,6R,7S,8R,9R)-9-hydroxypentacyclo[4.4.0.02,4.03,8.05,7]decane-4-carboxylate
CID 23228581
methyl 4-(methylsulfonyloxymethyl)cubane-1-carboxylate
CID 71663463
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
CID 175669281
methyl 15-acetyl-3,13-dihydroxy-7,12-bis[(2,2,2-trifluoroacetyl)oxy]undecacyclo[9.9.0.02,9.03,7.04,20.05,18.06,16.08,15.010,14.012,19.013,17]icosane-1-carboxylate
CID 10627624
methyl (2S,5R,7R,8S)-3-aminocubane-1-carboxylate
CID 125041651

Frequently Asked Questions

What is the IUPAC name of methyl 4-(trifluoromethyl)cubane-1-carboxylate?
The IUPAC name of methyl 4-(trifluoromethyl)cubane-1-carboxylate (CID 155982311) is methyl 4-(trifluoromethyl)cubane-1-carboxylate.
What is the SMILES notation for methyl 4-(trifluoromethyl)cubane-1-carboxylate?
The canonical SMILES for methyl 4-(trifluoromethyl)cubane-1-carboxylate is COC(=O)C12C3C4C1C1C2C3C41C(F)(F)F.
What is the InChIKey of methyl 4-(trifluoromethyl)cubane-1-carboxylate?
The InChIKey is VNKZUAXIEZXGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3O2/c1-16-8(15)9-2-5-3(9)7-4(9)6(2)10(5,7)11(12,13)14/h2-7H,1H3.
What are the key properties of methyl 4-(trifluoromethyl)cubane-1-carboxylate?
methyl 4-(trifluoromethyl)cubane-1-carboxylate has a molecular weight of 230.19 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(trifluoromethyl)cubane-1-carboxylate is sourced from PubChem (CID 155982311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).