1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene

C22H30F6O — CID 23193009

IUPAC1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
SMILESCCCCCCCC1CCC(c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H30F6O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)29-22(27,28)20(23)21(24,25)26/h12-17,20H,2-11H2,1H3
InChIKeyPWHHBQLMKHPNTL-UHFFFAOYSA-N
MW424.47 g/mol
LogP8.19
Rot. Bonds10

About 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene

1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene (PubChem CID 23193009) has the molecular formula C22H30F6O and a molecular weight of 424.47 g/mol. Its IUPAC name is 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene.

Molecular Properties

Compound Name1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
PubChem CID23193009
Molecular FormulaC22H30F6O
Molecular Weight424.47 g/mol
Exact Mass424.22
IUPAC Name1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
SMILESCCCCCCCC1CCC(c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)CC1
InChIInChI=1S/C22H30F6O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)29-22(27,28)20(23)21(24,25)26/h12-17,20H,2-11H2,1H3
InChIKeyPWHHBQLMKHPNTL-UHFFFAOYSA-N
XLogP8.19
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.47
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]benzene
CID 22080337
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-hexylcyclohexyl)ethyl]phenyl]benzene
CID 22080212
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[2-[4-(4-propylphenyl)cyclohexyl]ethyl]benzene
CID 22080079
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]benzene
CID 22080335
1-(4-octylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538917
1-(4-heptylcyclohexyl)-4-[4-(1,1,2,2,2-pentafluoroethoxy)phenyl]benzene
CID 20538913
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
CID 22080156
1-[4-(2-ethoxyethyl)cyclohexyl]-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzene
CID 54515856
(4aR,6R,8aR)-2-pentyl-6-[4-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 20809423
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[[4-[4-(4-propylcyclohexyl)phenyl]phenoxy]methyl]benzene
CID 22080361
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene
CID 54176052

Frequently Asked Questions

What is the IUPAC name of 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The IUPAC name of 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene (CID 23193009) is 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene.
What is the SMILES notation for 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The canonical SMILES for 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene is CCCCCCCC1CCC(c2ccc(OC(F)(F)C(F)C(F)(F)F)cc2)CC1.
What is the InChIKey of 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
The InChIKey is PWHHBQLMKHPNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F6O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)18-12-14-19(15-13-18)29-22(27,28)20(23)21(24,25)26/h12-17,20H,2-11H2,1H3.
What are the key properties of 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene?
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene has a molecular weight of 424.47 g/mol, XLogP of 8.19, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene is sourced from PubChem (CID 23193009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).