1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene

C29H42F2 — CID 54158717

IUPAC1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
SMILESCC=CC1CCC(C2CCC(CCC3CCC(c4ccc(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C29H42F2/c1-2-3-21-6-12-24(13-7-21)25-14-8-22(9-15-25)4-5-23-10-16-26(17-11-23)27-18-19-28(30)29(31)20-27/h2-3,18-26H,4-17H2,1H3
InChIKeyOMXFCTRCTSFUDA-UHFFFAOYSA-N
MW428.65 g/mol
LogP9.21
Rot. Bonds6

About 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene

1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene (PubChem CID 54158717) has the molecular formula C29H42F2 and a molecular weight of 428.65 g/mol. Its IUPAC name is 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene.

Molecular Properties

Compound Name1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
PubChem CID54158717
Molecular FormulaC29H42F2
Molecular Weight428.65 g/mol
Exact Mass428.33
IUPAC Name1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
SMILESCC=CC1CCC(C2CCC(CCC3CCC(c4ccc(F)c(F)c4)CC3)CC2)CC1
InChIInChI=1S/C29H42F2/c1-2-3-21-6-12-24(13-7-21)25-14-8-22(9-15-25)4-5-23-10-16-26(17-11-23)27-18-19-28(30)29(31)20-27/h2-3,18-26H,4-17H2,1H3
InChIKeyOMXFCTRCTSFUDA-UHFFFAOYSA-N
XLogP9.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.65
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-fluoro-4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 67610570
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-trimethylsilane
CID 20683498
1,3-difluoro-5-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]-2-(trifluoromethoxy)benzene
CID 67589680
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-ethylsilane
CID 137327778
1,2-difluoro-4-[4-[4-[(E)-hept-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 19779944
1,2-difluoro-4-[4-[(1E,3E)-hexa-1,3-dienyl]cyclohexyl]benzene
CID 22915776
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene?
The IUPAC name of 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene (CID 54158717) is 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene.
What is the SMILES notation for 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene?
The canonical SMILES for 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene is CC=CC1CCC(C2CCC(CCC3CCC(c4ccc(F)c(F)c4)CC3)CC2)CC1.
What is the InChIKey of 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene?
The InChIKey is OMXFCTRCTSFUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F2/c1-2-3-21-6-12-24(13-7-21)25-14-8-22(9-15-25)4-5-23-10-16-26(17-11-23)27-18-19-28(30)29(31)20-27/h2-3,18-26H,4-17H2,1H3.
What are the key properties of 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene?
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene has a molecular weight of 428.65 g/mol, XLogP of 9.21, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene is sourced from PubChem (CID 54158717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).