1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene

C21H28F4O — CID 90981281

IUPAC1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene
SMILESCC1CCC(C2CC=C(OCF)CC2)CC1.Cc1ccc(F)c(F)c1F
InChIInChI=1S/C14H23FO.C7H5F3/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-4-2-3-5(8)7(10)6(4)9/h8,11-13H,2-7,9-10H2,1H3;2-3H,1H3
InChIKeyLMSYVJZYXOMPCW-UHFFFAOYSA-N
MW372.45 g/mol
LogP6.85
Rot. Bonds3

About 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene

1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene (PubChem CID 90981281) has the molecular formula C21H28F4O and a molecular weight of 372.45 g/mol. Its IUPAC name is 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene.

Molecular Properties

Compound Name1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene
PubChem CID90981281
Molecular FormulaC21H28F4O
Molecular Weight372.45 g/mol
Exact Mass372.21
IUPAC Name1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene
SMILESCC1CCC(C2CC=C(OCF)CC2)CC1.Cc1ccc(F)c(F)c1F
InChIInChI=1S/C14H23FO.C7H5F3/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-4-2-3-5(8)7(10)6(4)9/h8,11-13H,2-7,9-10H2,1H3;2-3H,1H3
InChIKeyLMSYVJZYXOMPCW-UHFFFAOYSA-N
XLogP6.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.45
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene?
The IUPAC name of 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene (CID 90981281) is 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene.
What is the SMILES notation for 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene?
The canonical SMILES for 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene is CC1CCC(C2CC=C(OCF)CC2)CC1.Cc1ccc(F)c(F)c1F.
What is the InChIKey of 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene?
The InChIKey is LMSYVJZYXOMPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FO.C7H5F3/c1-11-2-4-12(5-3-11)13-6-8-14(9-7-13)16-10-15;1-4-2-3-5(8)7(10)6(4)9/h8,11-13H,2-7,9-10H2,1H3;2-3H,1H3.
What are the key properties of 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene?
1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene has a molecular weight of 372.45 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(fluoromethoxy)-4-(4-methylcyclohexyl)cyclohexene;1,2,3-trifluoro-4-methylbenzene is sourced from PubChem (CID 90981281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).