1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane

C14H19F3O — CID 123559813

IUPAC1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane
SMILESC=CC=C(OC1CCC(C)CC1)C(=C)C(F)(F)F
InChIInChI=1S/C14H19F3O/c1-4-5-13(11(3)14(15,16)17)18-12-8-6-10(2)7-9-12/h4-5,10,12H,1,3,6-9H2,2H3
InChIKeyYRDDEMXFPLTRRP-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.77
Rot. Bonds4

About 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane

1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane (PubChem CID 123559813) has the molecular formula C14H19F3O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane.

Molecular Properties

Compound Name1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane
PubChem CID123559813
Molecular FormulaC14H19F3O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane
SMILESC=CC=C(OC1CCC(C)CC1)C(=C)C(F)(F)F
InChIInChI=1S/C14H19F3O/c1-4-5-13(11(3)14(15,16)17)18-12-8-6-10(2)7-9-12/h4-5,10,12H,1,3,6-9H2,2H3
InChIKeyYRDDEMXFPLTRRP-UHFFFAOYSA-N
XLogP4.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane 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-[1-(2-Ethylpentoxy)ethyl]-5-fluoro-4-(fluoromethyl)cyclohexa-1,3-diene
CID 70950800
2,3-Difluoro-1-methyl-4-pent-2-enoxycyclohexane
CID 71099919
6-[(1Z,5Z,7Z)-9-fluoro-7-methyl-3-methylidenedeca-1,5,7-trienyl]-3,5-dimethyl-2-(trifluoromethyl)-3,4-dihydro-2H-pyran
CID 89259496
1-[(3Z,5Z)-4-methylhepta-1,3,5-trien-3-yl]oxy-4-(trifluoromethyl)cyclohexane
CID 90059064
1-(4-Methylpenta-1,3-dien-3-yloxy)-4-(trifluoromethyl)cyclohexane
CID 123478391
1-Cyclohexyl-5,5,6,6-tetrafluoro-4-prop-2-enoxycyclohexa-1,3-diene
CID 137537812
1-[Difluoro-(4-methylcyclohexyl)oxymethyl]-5,5,6,6-tetrafluoro-4-methylcyclohexa-1,3-diene
CID 137537828
5,5,6,6-Tetrafluoro-1-methyl-4-[(4-methylcyclohexyl)oxymethyl]cyclohexa-1,3-diene
CID 137537933
1-Methyl-4-[4-(trifluoromethyl)cyclopent-2-en-1-yl]oxycyclohexane
CID 141835969
3-Methyl-6-[4-(trifluoromethyl)cyclohexyl]oxycyclohexene
CID 141835973
[(3Z)-3,4-difluoro-5-methylhexa-1,3,5-trien-2-yl]oxymethylcyclohexane
CID 142377058
1-[[(1Z,3E,6E)-7-ethoxy-1,2-difluorohepta-1,3,6-trien-3-yl]oxymethyl]-4-methylcyclohexane
CID 143291823

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane?
The IUPAC name of 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane (CID 123559813) is 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane.
What is the SMILES notation for 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane?
The canonical SMILES for 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane is C=CC=C(OC1CCC(C)CC1)C(=C)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane?
The InChIKey is YRDDEMXFPLTRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O/c1-4-5-13(11(3)14(15,16)17)18-12-8-6-10(2)7-9-12/h4-5,10,12H,1,3,6-9H2,2H3.
What are the key properties of 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane?
1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane has a molecular weight of 260.30 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(trifluoromethyl)hexa-1,3,5-trien-3-yloxy]cyclohexane is sourced from PubChem (CID 123559813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).