4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene

C27H33F3O — CID 141494273

IUPAC4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene
SMILESCCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(C)c2F)CC1
InChIInChI=1S/C27H33F3O/c1-3-4-5-6-7-8-19-10-12-20(13-11-19)21-14-16-22-23-15-9-18(2)25(28)26(23)31-27(29,30)24(22)17-21/h9,14-17,19-20H,3-8,10-13H2,1-2H3
InChIKeyWHEHRBXENZOSMZ-UHFFFAOYSA-N
MW430.55 g/mol
LogP8.88
Rot. Bonds7

About 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene

4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene (PubChem CID 141494273) has the molecular formula C27H33F3O and a molecular weight of 430.55 g/mol. Its IUPAC name is 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene.

Molecular Properties

Compound Name4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene
PubChem CID141494273
Molecular FormulaC27H33F3O
Molecular Weight430.55 g/mol
Exact Mass430.25
IUPAC Name4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene
SMILESCCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(C)c2F)CC1
InChIInChI=1S/C27H33F3O/c1-3-4-5-6-7-8-19-10-12-20(13-11-19)21-14-16-22-23-15-9-18(2)25(28)26(23)31-27(29,30)24(22)17-21/h9,14-17,19-20H,3-8,10-13H2,1-2H3
InChIKeyWHEHRBXENZOSMZ-UHFFFAOYSA-N
XLogP8.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 58.88
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

8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
CID 141494415
3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene
CID 141494275
4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene
CID 141494388
3-butyl-4,6,6-trifluoro-8-(4-heptylcyclohexyl)benzo[c]chromene
CID 141494524
3-decyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
CID 141494403
3-ethyl-4,6,6-trifluoro-8-(4-methylcyclohexyl)benzo[c]chromene
CID 141494647
4-fluoro-8-(4-hexylcyclohexyl)-3-methylbenzo[c]chromen-6-one
CID 141494515
2-fluoro-1-[2-fluoro-4-[4-(5-fluoropentyl)cyclohexyl]phenyl]-4-(4-pentylcyclohexyl)benzene
CID 21265293
2,2,8-trifluoro-7-methyl-3-[4-(4-propylcyclohexyl)phenyl]-3,4-dihydrochromene
CID 58383271
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1-fluoro-4-(4-tridecylcyclohexyl)benzene
CID 20560903
1-fluoro-4-(4-octylcyclohexyl)benzene
CID 20560899

Frequently Asked Questions

What is the IUPAC name of 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene?
The IUPAC name of 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene (CID 141494273) is 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene.
What is the SMILES notation for 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene?
The canonical SMILES for 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene is CCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(C)c2F)CC1.
What is the InChIKey of 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene?
The InChIKey is WHEHRBXENZOSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3O/c1-3-4-5-6-7-8-19-10-12-20(13-11-19)21-14-16-22-23-15-9-18(2)25(28)26(23)31-27(29,30)24(22)17-21/h9,14-17,19-20H,3-8,10-13H2,1-2H3.
What are the key properties of 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene?
4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene has a molecular weight of 430.55 g/mol, XLogP of 8.88, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene is sourced from PubChem (CID 141494273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).