2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene

C18H20F4 — CID 22915757

IUPAC2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
SMILESC/C=C/C=C/C1CCC(c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H20F4/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(17(19)12-15)18(20,21)22/h2-5,10-14H,6-9H2,1H3/b3-2+,5-4+
InChIKeyPNTUHYOAFATDDF-MQQKCMAXSA-N
MW312.35 g/mol
LogP6.25
Rot. Bonds3

About 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene

2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene (PubChem CID 22915757) has the molecular formula C18H20F4 and a molecular weight of 312.35 g/mol. Its IUPAC name is 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
PubChem CID22915757
Molecular FormulaC18H20F4
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Name2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene
SMILESC/C=C/C=C/C1CCC(c2ccc(C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C18H20F4/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(17(19)12-15)18(20,21)22/h2-5,10-14H,6-9H2,1H3/b3-2+,5-4+
InChIKeyPNTUHYOAFATDDF-MQQKCMAXSA-N
XLogP6.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.35
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4,4-difluorobut-1-enyl)cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 54065273
2-fluoro-4-[4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 19695440
4-[4-[difluoro-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]methoxy]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 122502192
4-[4-[(E)-4-(4-butylcyclohexyl)but-3-enyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139629362
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-1-enyl]cyclohexyl]-1-(trifluoromethyl)benzene
CID 139629397
4-[4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexyl]-2-fluoro-1-(trifluoromethyl)benzene
CID 18657444
2-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20656772
1,2-difluoro-4-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 22915776
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
4-[4-[(E)-2-(4-but-3-enylcyclohexyl)ethenyl]cyclohexyl]-1-[difluoro-[3-fluoro-4-(trifluoromethyl)phenoxy]methyl]-2-fluorobenzene
CID 122502250
1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 70820945
2-fluoro-4-[4-[4-[(E)-2-(4-prop-1-enylphenyl)ethenyl]cyclohexyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 59955037

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene?
The IUPAC name of 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene (CID 22915757) is 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene.
What is the SMILES notation for 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene?
The canonical SMILES for 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene is C/C=C/C=C/C1CCC(c2ccc(C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene?
The InChIKey is PNTUHYOAFATDDF-MQQKCMAXSA-N. The full InChI is InChI=1S/C18H20F4/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-16(17(19)12-15)18(20,21)22/h2-5,10-14H,6-9H2,1H3/b3-2+,5-4+.
What are the key properties of 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene?
2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene has a molecular weight of 312.35 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[4-[(1E,3E)-penta-1,3-dienyl]cyclohexyl]-1-(trifluoromethyl)benzene is sourced from PubChem (CID 22915757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).