2,3-difluoro-1-methyl-4-pentoxycyclohexane

C12H22F2O — CID 71099915

IUPAC2,3-difluoro-1-methyl-4-pentoxycyclohexane
SMILESCCCCCOC1CCC(C)C(F)C1F
InChIInChI=1S/C12H22F2O/c1-3-4-5-8-15-10-7-6-9(2)11(13)12(10)14/h9-12H,3-8H2,1-2H3
InChIKeyIDAYZSMJESDXGI-UHFFFAOYSA-N
MW220.30 g/mol
LogP3.67
Rot. Bonds5

About 2,3-difluoro-1-methyl-4-pentoxycyclohexane

2,3-difluoro-1-methyl-4-pentoxycyclohexane (PubChem CID 71099915) has the molecular formula C12H22F2O and a molecular weight of 220.30 g/mol. Its IUPAC name is 2,3-difluoro-1-methyl-4-pentoxycyclohexane.

Molecular Properties

Compound Name2,3-difluoro-1-methyl-4-pentoxycyclohexane
PubChem CID71099915
Molecular FormulaC12H22F2O
Molecular Weight220.30 g/mol
Exact Mass220.16
IUPAC Name2,3-difluoro-1-methyl-4-pentoxycyclohexane
SMILESCCCCCOC1CCC(C)C(F)C1F
InChIInChI=1S/C12H22F2O/c1-3-4-5-8-15-10-7-6-9(2)11(13)12(10)14/h9-12H,3-8H2,1-2H3
InChIKeyIDAYZSMJESDXGI-UHFFFAOYSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3-difluoro-1-methyl-4-pentoxycyclohexane 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 2,3-difluoro-1-methyl-4-pentoxycyclohexane?
The IUPAC name of 2,3-difluoro-1-methyl-4-pentoxycyclohexane (CID 71099915) is 2,3-difluoro-1-methyl-4-pentoxycyclohexane.
What is the SMILES notation for 2,3-difluoro-1-methyl-4-pentoxycyclohexane?
The canonical SMILES for 2,3-difluoro-1-methyl-4-pentoxycyclohexane is CCCCCOC1CCC(C)C(F)C1F.
What is the InChIKey of 2,3-difluoro-1-methyl-4-pentoxycyclohexane?
The InChIKey is IDAYZSMJESDXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2O/c1-3-4-5-8-15-10-7-6-9(2)11(13)12(10)14/h9-12H,3-8H2,1-2H3.
What are the key properties of 2,3-difluoro-1-methyl-4-pentoxycyclohexane?
2,3-difluoro-1-methyl-4-pentoxycyclohexane has a molecular weight of 220.30 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-methyl-4-pentoxycyclohexane is sourced from PubChem (CID 71099915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).