4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene

C31H46F4 — CID 139779202

IUPAC4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCCCCCCCCCCCC1CCC(C2CC=C(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C31H46F4/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)28-21-22-29(30(32)23-28)31(33,34)35/h19,21-26H,2-18,20H2,1H3
InChIKeyXKIBJXYNPOUBIR-UHFFFAOYSA-N
MW494.70 g/mol
LogP11.15
Rot. Bonds13

About 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene

4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene (PubChem CID 139779202) has the molecular formula C31H46F4 and a molecular weight of 494.70 g/mol. Its IUPAC name is 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene
PubChem CID139779202
Molecular FormulaC31H46F4
Molecular Weight494.70 g/mol
Exact Mass494.35
IUPAC Name4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene
SMILESCCCCCCCCCCCCC1CCC(C2CC=C(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1
InChIInChI=1S/C31H46F4/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)28-21-22-29(30(32)23-28)31(33,34)35/h19,21-26H,2-18,20H2,1H3
InChIKeyXKIBJXYNPOUBIR-UHFFFAOYSA-N
XLogP11.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.70
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethyl)benzene
CID 139779196
4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-1-fluoro-2-(trifluoromethyl)benzene
CID 139779201
2-fluoro-1-methyl-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
CID 70498877
4-[4-(4-butylcyclohexyl)cyclohexen-1-yl]-1,2-difluorobenzene
CID 102396639
1,2-difluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]benzene
CID 601618
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-hexylbenzene
CID 67738933
1-butyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738932
1-decyl-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738918
pentakis(4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]benzenethiol);pentahydrofluoride
CID 173376232
1-ethoxy-2,3-difluoro-4-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]benzene
CID 67738953
2,3-difluoro-1-[4-[2-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexen-1-yl]phenyl]phenyl]-4-pentoxybenzene
CID 67738967
2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-1-(trifluoromethoxy)benzene
CID 165341497

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene (CID 139779202) is 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene is CCCCCCCCCCCCC1CCC(C2CC=C(c3ccc(C(F)(F)F)c(F)c3)CC2)CC1.
What is the InChIKey of 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene?
The InChIKey is XKIBJXYNPOUBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46F4/c1-2-3-4-5-6-7-8-9-10-11-12-24-13-15-25(16-14-24)26-17-19-27(20-18-26)28-21-22-29(30(32)23-28)31(33,34)35/h19,21-26H,2-18,20H2,1H3.
What are the key properties of 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene?
4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene has a molecular weight of 494.70 g/mol, XLogP of 11.15, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-dodecylcyclohexyl)cyclohexen-1-yl]-2-fluoro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 139779202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).