1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene

C21H27F3 — CID 86326322

IUPAC1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCC1CCC([C@H]2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H27F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h10,12-16H,2-9,11H2,1H3/t14?,15?,16-/m0/s1
InChIKeyOMTDXPFPYPQYMA-GPANFISMSA-N
MW336.44 g/mol
LogP6.89
Rot. Bonds4

About 1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene

1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene (PubChem CID 86326322) has the molecular formula C21H27F3 and a molecular weight of 336.44 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
PubChem CID86326322
Molecular FormulaC21H27F3
Molecular Weight336.44 g/mol
Exact Mass336.21
IUPAC Name1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
SMILESCCCC1CCC([C@H]2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1
InChIInChI=1S/C21H27F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h10,12-16H,2-9,11H2,1H3/t14?,15?,16-/m0/s1
InChIKeyOMTDXPFPYPQYMA-GPANFISMSA-N
XLogP6.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.44
LogP ≤ 56.89
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-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 601618
1-fluoro-4-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexen-1-yl]benzene
CID 70499884
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethoxy)benzene
CID 165341497
4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-1,2-difluorobenzene
CID 102396639
1-ethyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738525
1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethyl)benzene
CID 126551449
2-fluoro-1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 70498877
2-fluoro-1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethyl)benzene
CID 139779236
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethyl)benzene
CID 139779196
2,3-difluoro-1-[4-[3-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-methoxybenzene
CID 67739436
4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene
CID 139779202
2-[4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]cyclohex-3-en-1-yl]-5-propyl-1,3-dioxane;heptane
CID 156564860

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene (CID 86326322) is 1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene is CCCC1CCC([C@H]2CC=C(c3cc(F)c(F)c(F)c3)CC2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene?
The InChIKey is OMTDXPFPYPQYMA-GPANFISMSA-N. The full InChI is InChI=1S/C21H27F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h10,12-16H,2-9,11H2,1H3/t14?,15?,16-/m0/s1.
What are the key properties of 1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene?
1,2,3-trifluoro-5-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene has a molecular weight of 336.44 g/mol, XLogP of 6.89, 4 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-[(4R)-4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene is sourced from PubChem (CID 86326322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).