2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene

C21H26F6O — CID 144809505

IUPAC2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene
SMILESC=C(C)C(F)(F)C(F)(F)C(=C)C1=C(F)C(F)=C(OCC2CCC(C)CC2)CC1
InChIInChI=1S/C21H26F6O/c1-12(2)20(24,25)21(26,27)14(4)16-9-10-17(19(23)18(16)22)28-11-15-7-5-13(3)6-8-15/h13,15H,1,4-11H2,2-3H3
InChIKeyOWXLNQRTHNRLIX-UHFFFAOYSA-N
MW408.43 g/mol
LogP7.43
Rot. Bonds7

About 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene

2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene (PubChem CID 144809505) has the molecular formula C21H26F6O and a molecular weight of 408.43 g/mol. Its IUPAC name is 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene
PubChem CID144809505
Molecular FormulaC21H26F6O
Molecular Weight408.43 g/mol
Exact Mass408.19
IUPAC Name2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene
SMILESC=C(C)C(F)(F)C(F)(F)C(=C)C1=C(F)C(F)=C(OCC2CCC(C)CC2)CC1
InChIInChI=1S/C21H26F6O/c1-12(2)20(24,25)21(26,27)14(4)16-9-10-17(19(23)18(16)22)28-11-15-7-5-13(3)6-8-15/h13,15H,1,4-11H2,2-3H3
InChIKeyOWXLNQRTHNRLIX-UHFFFAOYSA-N
XLogP7.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.43
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[4-[Difluoro-(4-methylcyclohexyl)methoxy]cyclohexyl]ethyl]-3,5-difluorobenzene-4-ide;ytterbium
CID 20625677
1-ethoxy-5,6-difluoro-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexa-1,3-diene
CID 71018135
5-propyl-2-[4-[(Z)-1,3,3,3-tetrafluoroprop-1-enyl]cyclohexyl]oxane
CID 117946248
1-propyl-4-[[4-[(Z)-1,3,3,3-tetrafluoroprop-1-enyl]cyclohexyl]methoxy]cyclohexane
CID 117946295
(3S,5R)-3-butyl-1-ethoxy-5-ethyl-2-[(4R)-4-fluorocyclohexen-1-yl]cyclohexene
CID 118018547
1-Ethenyl-2,3,5,6-tetrafluoro-4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexa-1,3-diene
CID 118882410
5,5,6,6-Tetrafluoro-1-propyl-4-[[4-(4-propylcyclohexyl)cyclohexyl]methoxy]cyclohexa-1,3-diene
CID 121476157
1-Ethoxy-5,5,6,6-tetrafluoro-4-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 121476164
5,5,6,6-Tetrafluoro-1-(4-pentylcyclohexyl)-4-prop-2-enoxycyclohexa-1,3-diene
CID 121476166
1-(4-Ethenylcyclohexyl)-4-ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-diene
CID 121476167
2-[2-(4-Ethoxy-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-5-propyloxane
CID 121476191
5-[2-(4-Ethyl-5,5,6,6-tetrafluorocyclohexa-1,3-dien-1-yl)ethyl]-2-propyloxane
CID 121476192

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene?
The IUPAC name of 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene (CID 144809505) is 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene is C=C(C)C(F)(F)C(F)(F)C(=C)C1=C(F)C(F)=C(OCC2CCC(C)CC2)CC1.
What is the InChIKey of 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene?
The InChIKey is OWXLNQRTHNRLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F6O/c1-12(2)20(24,25)21(26,27)14(4)16-9-10-17(19(23)18(16)22)28-11-15-7-5-13(3)6-8-15/h13,15H,1,4-11H2,2-3H3.
What are the key properties of 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene?
2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene has a molecular weight of 408.43 g/mol, XLogP of 7.43, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-[(4-methylcyclohexyl)methoxy]-4-(3,3,4,4-tetrafluoro-5-methylhexa-1,5-dien-2-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 144809505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).