1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene

C19H21F3 — CID 23197854

IUPAC1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESCC1CCC(C2=CCC(c3cc(F)c(F)c(F)c3)C=C2)CC1
InChIInChI=1S/C19H21F3/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(20)19(22)18(21)11-16/h6-8,10-13,15H,2-5,9H2,1H3
InChIKeyAKSHELQHJGSCBP-UHFFFAOYSA-N
MW306.37 g/mol
LogP5.90
Rot. Bonds2

About 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene

1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene (PubChem CID 23197854) has the molecular formula C19H21F3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
PubChem CID23197854
Molecular FormulaC19H21F3
Molecular Weight306.37 g/mol
Exact Mass306.16
IUPAC Name1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
SMILESCC1CCC(C2=CCC(c3cc(F)c(F)c(F)c3)C=C2)CC1
InChIInChI=1S/C19H21F3/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(20)19(22)18(21)11-16/h6-8,10-13,15H,2-5,9H2,1H3
InChIKeyAKSHELQHJGSCBP-UHFFFAOYSA-N
XLogP5.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.37
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
CID 23197826
2-fluoro-4-[2-fluoro-4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]-1-(trifluoromethyl)benzene
CID 162576999
1,2,3-trifluoro-5-[4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]benzene
CID 157263040
5-[4-[difluoro-[4-(4-methylcyclohexyl)cyclohexyl]oxymethyl]cyclohexyl]-1,2,3-trifluorobenzene
CID 144902461
5-[difluoro-[2-fluoro-4-(4-methylcyclohexyl)phenyl]methyl]-1,2,3-trifluorobenzene
CID 21134601
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
1,6-difluoro-3-[4-(4-methylcyclohexyl)cyclohexyl]cyclohexa-1,3-diene
CID 147765310
1,3-difluoro-5-(4-methylcyclohexyl)benzene
CID 18720773
1,2-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexyl]benzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene
CID 144841355
2,6-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenol
CID 71101076
1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 163858188
2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 139627529

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene (CID 23197854) is 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene is CC1CCC(C2=CCC(c3cc(F)c(F)c(F)c3)C=C2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene?
The InChIKey is AKSHELQHJGSCBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3/c1-12-2-4-13(5-3-12)14-6-8-15(9-7-14)16-10-17(20)19(22)18(21)11-16/h6-8,10-13,15H,2-5,9H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene?
1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene has a molecular weight of 306.37 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene is sourced from PubChem (CID 23197854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).