methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate

C10H11BrF2O2 — CID 118308963

IUPACmethyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(F)(F)CC1C#CBr
InChIInChI=1S/C10H11BrF2O2/c1-15-9(14)8-2-4-10(12,13)6-7(8)3-5-11/h7-8H,2,4,6H2,1H3
InChIKeyZPMHLUVUBLVZMX-UHFFFAOYSA-N
MW281.10 g/mol
LogP2.57
Rot. Bonds1

About methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate

methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate (PubChem CID 118308963) has the molecular formula C10H11BrF2O2 and a molecular weight of 281.10 g/mol. Its IUPAC name is methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate
PubChem CID118308963
Molecular FormulaC10H11BrF2O2
Molecular Weight281.10 g/mol
Exact Mass279.99
IUPAC Namemethyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(F)(F)CC1C#CBr
InChIInChI=1S/C10H11BrF2O2/c1-15-9(14)8-2-4-10(12,13)6-7(8)3-5-11/h7-8H,2,4,6H2,1H3
InChIKeyZPMHLUVUBLVZMX-UHFFFAOYSA-N
XLogP2.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.10
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

cis-methyl (1R,2R)-4,4-difluoro-2-(hydroxymethyl)cyclohexane-1-carboxylate
CID 118309432
methyl 4-(1-fluoroethyl)bicyclo[2.2.0]hexane-2-carboxylate
CID 155021699
cis-methyl (1R,2S)-5,5-difluoro-2-phenylcyclohexane-1-carboxylate
CID 156900270
trans-methyl (1S,2S)-2-amino-3,3-difluorocyclopentane-1-carboxylate
CID 42640503
methyl 4,4-difluoro-2-(trifluoromethyl)cyclopentane-1-carboxylate
CID 167239486
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
methyl 5,5-difluoro-2-(3-oxo-2-phenylmethoxycarbonylbutanoyl)cyclohexane-1-carboxylate
CID 118309004
methyl 5,5-difluoro-2-oxocyclohexane-1-carboxylate
CID 156900267
cis-methyl (1S,2S)-2-propan-2-ylcyclobutane-1-carboxylate
CID 59802095
methyl 2-(4,4-difluorocyclohexyl)propanoate
CID 76804780
cis-methyl (1R,2R)-2-cyanocyclopentane-1-carboxylate
CID 102427943

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate (CID 118308963) is methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate is COC(=O)C1CCC(F)(F)CC1C#CBr.
What is the InChIKey of methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate?
The InChIKey is ZPMHLUVUBLVZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2O2/c1-15-9(14)8-2-4-10(12,13)6-7(8)3-5-11/h7-8H,2,4,6H2,1H3.
What are the key properties of methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate?
methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate has a molecular weight of 281.10 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromoethynyl)-4,4-difluorocyclohexane-1-carboxylate is sourced from PubChem (CID 118308963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).