methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate

C9H11F3O2 — CID 175669281

IUPACmethyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC2CC2C1
InChIInChI=1S/C9H11F3O2/c1-14-7(13)8(9(10,11)12)3-5-2-6(5)4-8/h5-6H,2-4H2,1H3
InChIKeyKNFBNGVCOQQSJN-UHFFFAOYSA-N
MW208.18 g/mol
LogP2.14
Rot. Bonds1

About methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate

methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 175669281) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
PubChem CID175669281
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Namemethyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)CC2CC2C1
InChIInChI=1S/C9H11F3O2/c1-14-7(13)8(9(10,11)12)3-5-2-6(5)4-8/h5-6H,2-4H2,1H3
InChIKeyKNFBNGVCOQQSJN-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-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 (3aR,6aS)-5-hydroxy-2-methyl-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylate
CID 130762589
methyl (1S,2S,4S)-2-(trifluoromethyl)bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 132552801
methyl 4-(trifluoromethyl)cubane-1-carboxylate
CID 155982311
dimethyl pentacyclo[4.3.0.02,4.03,8.05,7]nonane-4,5-dicarboxylate
CID 53375881
methyl (2R)-1-chloro-2-(trifluoromethyl)aziridine-2-carboxylate
CID 134995463
methyl 5-methyl-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylate
CID 130001074
trans-methyl (1S,3R)-3-hydroxy-1-methylcyclopentane-1-carboxylate
CID 99866879
methyl 3-hydroxy-1-methoxycyclobutane-1-carboxylate
CID 137347052
dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
CID 11076310
methyl (2S)-2-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 72698830
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
methyl (2R,4R)-4-fluoro-2-methylpyrrolidine-2-carboxylate
CID 125448955

Frequently Asked Questions

What is the IUPAC name of methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate (CID 175669281) is methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate is COC(=O)C1(C(F)(F)F)CC2CC2C1.
What is the InChIKey of methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is KNFBNGVCOQQSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O2/c1-14-7(13)8(9(10,11)12)3-5-2-6(5)4-8/h5-6H,2-4H2,1H3.
What are the key properties of methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate?
methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 208.18 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(trifluoromethyl)bicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 175669281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).