4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene

C12H17F3O — CID 59938789

IUPAC4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene
SMILESC=CCCC1CCC(C(F)(F)OC)=C(F)C1
InChIInChI=1S/C12H17F3O/c1-3-4-5-9-6-7-10(11(13)8-9)12(14,15)16-2/h3,9H,1,4-8H2,2H3
InChIKeyMVNAGCBVXRVLBV-UHFFFAOYSA-N
MW234.26 g/mol
LogP4.22
Rot. Bonds5

About 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene

4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene (PubChem CID 59938789) has the molecular formula C12H17F3O and a molecular weight of 234.26 g/mol. Its IUPAC name is 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene.

Molecular Properties

Compound Name4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene
PubChem CID59938789
Molecular FormulaC12H17F3O
Molecular Weight234.26 g/mol
Exact Mass234.12
IUPAC Name4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene
SMILESC=CCCC1CCC(C(F)(F)OC)=C(F)C1
InChIInChI=1S/C12H17F3O/c1-3-4-5-9-6-7-10(11(13)8-9)12(14,15)16-2/h3,9H,1,4-8H2,2H3
InChIKeyMVNAGCBVXRVLBV-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Methoxy-1-methylethyl)-4-methyl-1-cyclohexene
CID 377296
1-[difluoro(methoxy)methyl]-4-[(E)-prop-1-enyl]cyclohexane
CID 58719042
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-[(E)-pent-3-enyl]cyclohexane
CID 59938739
1-[Difluoro(methoxy)methyl]-2-fluoro-4-pentylcyclohexene
CID 59938743
1-[Difluoro(methoxy)methyl]-4-ethenylcyclohexene
CID 59938757
1-[difluoro(methoxy)methyl]-4-[(E)-prop-1-enyl]cyclohexene
CID 59938786
1-[Difluoro(methoxy)methyl]-4-ethenyl-2-fluorocyclohexene
CID 59938796
1-[difluoro(methoxy)methyl]-2-fluoro-4-[(E)-prop-1-enyl]cyclohexene
CID 59938823

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene?
The IUPAC name of 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene (CID 59938789) is 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene.
What is the SMILES notation for 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene?
The canonical SMILES for 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene is C=CCCC1CCC(C(F)(F)OC)=C(F)C1.
What is the InChIKey of 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene?
The InChIKey is MVNAGCBVXRVLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3O/c1-3-4-5-9-6-7-10(11(13)8-9)12(14,15)16-2/h3,9H,1,4-8H2,2H3.
What are the key properties of 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene?
4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene has a molecular weight of 234.26 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-1-[difluoro(methoxy)methyl]-2-fluorocyclohexene is sourced from PubChem (CID 59938789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).