methyl 2-(4,4-difluorocyclohexyl)propanoate

C10H16F2O2 — CID 76804780

IUPACmethyl 2-(4,4-difluorocyclohexyl)propanoate
SMILESCOC(=O)C(C)C1CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O2/c1-7(9(13)14-2)8-3-5-10(11,12)6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyCYJYAZCPHWUTAW-UHFFFAOYSA-N
MW206.23 g/mol
LogP2.62
Rot. Bonds2

About methyl 2-(4,4-difluorocyclohexyl)propanoate

methyl 2-(4,4-difluorocyclohexyl)propanoate (PubChem CID 76804780) has the molecular formula C10H16F2O2 and a molecular weight of 206.23 g/mol. Its IUPAC name is methyl 2-(4,4-difluorocyclohexyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(4,4-difluorocyclohexyl)propanoate
PubChem CID76804780
Molecular FormulaC10H16F2O2
Molecular Weight206.23 g/mol
Exact Mass206.11
IUPAC Namemethyl 2-(4,4-difluorocyclohexyl)propanoate
SMILESCOC(=O)C(C)C1CCC(F)(F)CC1
InChIInChI=1S/C10H16F2O2/c1-7(9(13)14-2)8-3-5-10(11,12)6-4-8/h7-8H,3-6H2,1-2H3
InChIKeyCYJYAZCPHWUTAW-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl 2-(4,4-difluorocyclohexyl)propanoate 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 (2R)-2-amino-2-(4,4-difluorocyclohexyl)acetate
CID 71742057
methyl 2-(4-methylcyclohexyl)propanoate
CID 22035514
methyl 2-(4-oxocyclohexyl)propanoate
CID 76688325
methyl (2S)-2-acetamido-3-(4,4-difluorocyclohexyl)propanoate
CID 138628336
methyl (2R)-2-[(4,4-difluorocyclohexyl)methyl]-4-oxopentanoate
CID 152865131
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
methyl (2R)-2-[(3,3-difluorocyclopentyl)amino]butanoate
CID 162556346
tert-butyl 4-[(2R)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583758
tert-butyl 4-[(2S)-1-methoxy-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 124583757
methyl 2-(thiolan-3-yl)propanoate
CID 176838406
1-(4,4-difluorocyclohexyl)ethylhydrazine
CID 105282609
methyl (2S)-3-(4,4-difluorocyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 59382883

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4,4-difluorocyclohexyl)propanoate?
The IUPAC name of methyl 2-(4,4-difluorocyclohexyl)propanoate (CID 76804780) is methyl 2-(4,4-difluorocyclohexyl)propanoate.
What is the SMILES notation for methyl 2-(4,4-difluorocyclohexyl)propanoate?
The canonical SMILES for methyl 2-(4,4-difluorocyclohexyl)propanoate is COC(=O)C(C)C1CCC(F)(F)CC1.
What is the InChIKey of methyl 2-(4,4-difluorocyclohexyl)propanoate?
The InChIKey is CYJYAZCPHWUTAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2O2/c1-7(9(13)14-2)8-3-5-10(11,12)6-4-8/h7-8H,3-6H2,1-2H3.
What are the key properties of methyl 2-(4,4-difluorocyclohexyl)propanoate?
methyl 2-(4,4-difluorocyclohexyl)propanoate has a molecular weight of 206.23 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4,4-difluorocyclohexyl)propanoate is sourced from PubChem (CID 76804780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).