methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate

C8H9F5O2 — CID 167239486

IUPACmethyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CC1C(F)(F)F
InChIInChI=1S/C8H9F5O2/c1-15-6(14)4-2-7(9,10)3-5(4)8(11,12)13/h4-5H,2-3H2,1H3
InChIKeyZCGHOMBNIRAIEK-UHFFFAOYSA-N
MW232.15 g/mol
LogP2.38
Rot. Bonds1

About methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate

methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate (PubChem CID 167239486) has the molecular formula C8H9F5O2 and a molecular weight of 232.15 g/mol. Its IUPAC name is methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate
PubChem CID167239486
Molecular FormulaC8H9F5O2
Molecular Weight232.15 g/mol
Exact Mass232.05
IUPAC Namemethyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate
SMILESCOC(=O)C1CC(F)(F)CC1C(F)(F)F
InChIInChI=1S/C8H9F5O2/c1-15-6(14)4-2-7(9,10)3-5(4)8(11,12)13/h4-5H,2-3H2,1H3
InChIKeyZCGHOMBNIRAIEK-UHFFFAOYSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.15
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
methyl (1R,2R,3R)-2-amino-3-(trifluoromethyl)cyclobutane-1-carboxylate
CID 167738922
cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118309432
methyl 2-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 105450407
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
CID 125181020
methyl (1S,2R,3S)-4,4-difluoro-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 170566557
methyl (2R,3R,5R)-5-methyl-2-(trifluoromethyl)oxolane-3-carboxylate
CID 124745641
methyl 6,6-difluorocyclohexa-2,4-diene-1-carboxylate
CID 150388160
cis-methyl (1R,2R)-2-(fluoromethyl)cyclopropane-1-carboxylate
CID 122227702

Frequently Asked Questions

What is the IUPAC name of methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate?
The IUPAC name of methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate (CID 167239486) is methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate?
The canonical SMILES for methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate is COC(=O)C1CC(F)(F)CC1C(F)(F)F.
What is the InChIKey of methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate?
The InChIKey is ZCGHOMBNIRAIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F5O2/c1-15-6(14)4-2-7(9,10)3-5(4)8(11,12)13/h4-5H,2-3H2,1H3.
What are the key properties of methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate?
methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate has a molecular weight of 232.15 g/mol, XLogP of 2.38, 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-2-(trifluoromethyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 167239486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).