methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate

C14H17F5O2 — CID 20759718

IUPACmethyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C2C3CC(C(C)C3C)C2C1(F)F
InChIInChI=1S/C14H17F5O2/c1-5-6(2)8-4-7(5)9-10(8)13(15,16)12(9,11(20)21-3)14(17,18)19/h5-10H,4H2,1-3H3
InChIKeyQIQOEWYTCOKRGX-UHFFFAOYSA-N
MW312.28 g/mol
LogP3.51
Rot. Bonds1

About methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate

methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate (PubChem CID 20759718) has the molecular formula C14H17F5O2 and a molecular weight of 312.28 g/mol. Its IUPAC name is methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate
PubChem CID20759718
Molecular FormulaC14H17F5O2
Molecular Weight312.28 g/mol
Exact Mass312.11
IUPAC Namemethyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate
SMILESCOC(=O)C1(C(F)(F)F)C2C3CC(C(C)C3C)C2C1(F)F
InChIInChI=1S/C14H17F5O2/c1-5-6(2)8-4-7(5)9-10(8)13(15,16)12(9,11(20)21-3)14(17,18)19/h5-10H,4H2,1-3H3
InChIKeyQIQOEWYTCOKRGX-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-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

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate?
The IUPAC name of methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate (CID 20759718) is methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate is COC(=O)C1(C(F)(F)F)C2C3CC(C(C)C3C)C2C1(F)F.
What is the InChIKey of methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate?
The InChIKey is QIQOEWYTCOKRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5O2/c1-5-6(2)8-4-7(5)9-10(8)13(15,16)12(9,11(20)21-3)14(17,18)19/h5-10H,4H2,1-3H3.
What are the key properties of methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate?
methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate has a molecular weight of 312.28 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-difluoro-7,8-dimethyl-3-(trifluoromethyl)tricyclo[4.2.1.02,5]nonane-3-carboxylate is sourced from PubChem (CID 20759718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).