1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene

C26H38F4 — CID 139763400

IUPAC1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(F)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C26H38F4/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-17-25(27)24(18-23)26(28,29)30/h16-22H,2-15H2,1H3
InChIKeyDZELWDDXGDKAFA-UHFFFAOYSA-N
MW426.58 g/mol
LogP9.29
Rot. Bonds8

About 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene

1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene (PubChem CID 139763400) has the molecular formula C26H38F4 and a molecular weight of 426.58 g/mol. Its IUPAC name is 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
PubChem CID139763400
Molecular FormulaC26H38F4
Molecular Weight426.58 g/mol
Exact Mass426.29
IUPAC Name1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene
SMILESCCCCCCCC1CCC(C2CCC(c3ccc(F)c(C(F)(F)F)c3)CC2)CC1
InChIInChI=1S/C26H38F4/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-17-25(27)24(18-23)26(28,29)30/h16-22H,2-15H2,1H3
InChIKeyDZELWDDXGDKAFA-UHFFFAOYSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 59.29
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

1-fluoro-2-(trifluoromethyl)-4-[4-(4-undecylcyclohexyl)cyclohexyl]benzene
CID 139763396
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
1,2-difluoro-6-[4-(4-hexylcyclohexyl)cyclohexyl]naphthalene
CID 139850164
1-[4-(4-pentylcyclohexyl)cyclohexyl]-4-(trifluoromethyl)benzene
CID 14985198
2-fluoro-1-(4-pentylcyclohexyl)-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene
CID 118136052
2-fluoro-N-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]aniline
CID 145234992
4-[4-[4-[3-fluoro-4-(trifluoromethyl)phenyl]cyclohexyl]butyl]-1-pentylsilinane
CID 54726532
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene (CID 139763400) is 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene is CCCCCCCC1CCC(C2CCC(c3ccc(F)c(C(F)(F)F)c3)CC2)CC1.
What is the InChIKey of 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene?
The InChIKey is DZELWDDXGDKAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38F4/c1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)23-16-17-25(27)24(18-23)26(28,29)30/h16-22H,2-15H2,1H3.
What are the key properties of 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene?
1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene has a molecular weight of 426.58 g/mol, XLogP of 9.29, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 139763400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).