1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene

C13H21F3O — CID 59938743

IUPAC1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene
SMILESCCCCCC1CCC(C(F)(F)OC)=C(F)C1
InChIInChI=1S/C13H21F3O/c1-3-4-5-6-10-7-8-11(12(14)9-10)13(15,16)17-2/h10H,3-9H2,1-2H3
InChIKeyRIMAYMKBHPUEOP-UHFFFAOYSA-N
MW250.30 g/mol
LogP4.83
Rot. Bonds6

About 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene

1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene (PubChem CID 59938743) has the molecular formula C13H21F3O and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene.

Molecular Properties

Compound Name1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene
PubChem CID59938743
Molecular FormulaC13H21F3O
Molecular Weight250.30 g/mol
Exact Mass250.15
IUPAC Name1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene
SMILESCCCCCC1CCC(C(F)(F)OC)=C(F)C1
InChIInChI=1S/C13H21F3O/c1-3-4-5-6-10-7-8-11(12(14)9-10)13(15,16)17-2/h10H,3-9H2,1-2H3
InChIKeyRIMAYMKBHPUEOP-UHFFFAOYSA-N
XLogP4.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene 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

1-[Difluoro(methoxy)methyl]-2-fluoro-4-methylcyclohexene
CID 59938734
1-[Difluoro(methoxy)methyl]-4-methylcyclohexene
CID 59938735
1-[Difluoro(methoxy)methyl]-4-propylcyclohexene
CID 59938736
1-[Difluoro(methoxy)methyl]-2-fluoro-4-propylcyclohexene
CID 59938737
1-[Difluoro(methoxy)methyl]-4-ethenylcyclohexene
CID 59938757
1-[difluoro(methoxy)methyl]-4-[(E)-prop-1-enyl]cyclohexene
CID 59938786
4-But-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene
CID 59938789
1-[Difluoro(methoxy)methyl]-4-ethenyl-2-fluorocyclohexene
CID 59938796
1-[difluoro(methoxy)methyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexene
CID 59938823
5-Fluoro-1-(methoxymethyl)-4-propan-2-ylcyclohexene
CID 68340692
1-[Difluoro(methoxy)methyl]-4-prop-1-enylcyclohexene
CID 72601091
1-[Difluoro(methoxy)methyl]-2-fluoro-4-prop-1-enylcyclohexene
CID 72601102

Frequently Asked Questions

What is the IUPAC name of 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene?
The IUPAC name of 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene (CID 59938743) is 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene.
What is the SMILES notation for 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene?
The canonical SMILES for 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene is CCCCCC1CCC(C(F)(F)OC)=C(F)C1.
What is the InChIKey of 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene?
The InChIKey is RIMAYMKBHPUEOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O/c1-3-4-5-6-10-7-8-11(12(14)9-10)13(15,16)17-2/h10H,3-9H2,1-2H3.
What are the key properties of 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene?
1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene has a molecular weight of 250.30 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene is sourced from PubChem (CID 59938743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).