methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate

C10H3F13O2 — CID 141357327

IUPACmethyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate
SMILESCOC(=O)C(=C(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H3F13O2/c1-25-4(24)2(3(11)12)5(13)6(14,15)8(18,19)10(22,23)9(20,21)7(5,16)17/h1H3
InChIKeyORDFVUTYPOTWHK-UHFFFAOYSA-N
MW402.11 g/mol
LogP4.21
Rot. Bonds2

About methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate

methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate (PubChem CID 141357327) has the molecular formula C10H3F13O2 and a molecular weight of 402.11 g/mol. Its IUPAC name is methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate
PubChem CID141357327
Molecular FormulaC10H3F13O2
Molecular Weight402.11 g/mol
Exact Mass401.99
IUPAC Namemethyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate
SMILESCOC(=O)C(=C(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C10H3F13O2/c1-25-4(24)2(3(11)12)5(13)6(14,15)8(18,19)10(22,23)9(20,21)7(5,16)17/h1H3
InChIKeyORDFVUTYPOTWHK-UHFFFAOYSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.11
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate 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 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate?
The IUPAC name of methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate (CID 141357327) is methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate.
What is the SMILES notation for methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate?
The canonical SMILES for methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate is COC(=O)C(=C(F)F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate?
The InChIKey is ORDFVUTYPOTWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3F13O2/c1-25-4(24)2(3(11)12)5(13)6(14,15)8(18,19)10(22,23)9(20,21)7(5,16)17/h1H3.
What are the key properties of methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate?
methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate has a molecular weight of 402.11 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate is sourced from PubChem (CID 141357327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).