2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene

C22H31F3O — CID 58660410

IUPAC2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene
SMILESCCCCCCCC1CCC(c2cc(F)c3c(c2)CCC(F)(F)O3)CC1
InChIInChI=1S/C22H31F3O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)19-14-18-12-13-22(24,25)26-21(18)20(23)15-19/h14-17H,2-13H2,1H3
InChIKeyIHYVIRCFIKOAJN-UHFFFAOYSA-N
MW368.48 g/mol
LogP7.38
Rot. Bonds7

About 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene

2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene (PubChem CID 58660410) has the molecular formula C22H31F3O and a molecular weight of 368.48 g/mol. Its IUPAC name is 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene.

Molecular Properties

Compound Name2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene
PubChem CID58660410
Molecular FormulaC22H31F3O
Molecular Weight368.48 g/mol
Exact Mass368.23
IUPAC Name2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene
SMILESCCCCCCCC1CCC(c2cc(F)c3c(c2)CCC(F)(F)O3)CC1
InChIInChI=1S/C22H31F3O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)19-14-18-12-13-22(24,25)26-21(18)20(23)15-19/h14-17H,2-13H2,1H3
InChIKeyIHYVIRCFIKOAJN-UHFFFAOYSA-N
XLogP7.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.48
LogP ≤ 57.38
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

1,2,3-trifluoro-5-[4-[3-(4-pentylcyclohexyl)propyl]cyclohexyl]benzene
CID 139725203
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774
3,3,4,4,5-pentafluoro-7-[4-(4-pentylcyclohexyl)phenyl]-1,2-dihydronaphthalene
CID 139850255
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
2-fluoro-1-iodo-4-(4-pentylcyclohexyl)benzene
CID 59592418
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5,6-difluoro-1,2,3,4-tetrahydronaphthalene
CID 139849095
5-(4-butylcyclohexyl)-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-(4-methylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-pentylcyclohexyl)benzene;1,2,3-trifluoro-5-(4-propylcyclohexyl)benzene
CID 161202701
4-(4-butylcyclohexyl)-1,2-difluorobenzene
CID 20677031
1,2-difluoro-4-[4-[2-(4-heptylcyclohexyl)ethenyl]cyclohexyl]benzene
CID 54184964

Frequently Asked Questions

What is the IUPAC name of 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene?
The IUPAC name of 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene (CID 58660410) is 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene.
What is the SMILES notation for 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene?
The canonical SMILES for 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene is CCCCCCCC1CCC(c2cc(F)c3c(c2)CCC(F)(F)O3)CC1.
What is the InChIKey of 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene?
The InChIKey is IHYVIRCFIKOAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3O/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)19-14-18-12-13-22(24,25)26-21(18)20(23)15-19/h14-17H,2-13H2,1H3.
What are the key properties of 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene?
2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene has a molecular weight of 368.48 g/mol, XLogP of 7.38, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,8-trifluoro-6-(4-heptylcyclohexyl)-3,4-dihydrochromene is sourced from PubChem (CID 58660410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).