3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene

C31H41F3O — CID 141494275

IUPAC3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene
SMILESCCCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCC)c2F)CC1
InChIInChI=1S/C31H41F3O/c1-3-5-7-8-9-10-11-22-13-15-23(16-14-22)25-18-19-26-27-20-17-24(12-6-4-2)29(32)30(27)35-31(33,34)28(26)21-25/h17-23H,3-16H2,1-2H3
InChIKeyJTOBZGILANXCQN-UHFFFAOYSA-N
MW486.66 g/mol
LogP10.30
Rot. Bonds11

About 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene

3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene (PubChem CID 141494275) has the molecular formula C31H41F3O and a molecular weight of 486.66 g/mol. Its IUPAC name is 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene.

Molecular Properties

Compound Name3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene
PubChem CID141494275
Molecular FormulaC31H41F3O
Molecular Weight486.66 g/mol
Exact Mass486.31
IUPAC Name3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene
SMILESCCCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCC)c2F)CC1
InChIInChI=1S/C31H41F3O/c1-3-5-7-8-9-10-11-22-13-15-23(16-14-22)25-18-19-26-27-20-17-24(12-6-4-2)29(32)30(27)35-31(33,34)28(26)21-25/h17-23H,3-16H2,1-2H3
InChIKeyJTOBZGILANXCQN-UHFFFAOYSA-N
XLogP10.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.66
LogP ≤ 510.30
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

3-butyl-4,6,6-trifluoro-8-(4-heptylcyclohexyl)benzo[c]chromene
CID 141494524
8-(4-decylcyclohexyl)-4,6,6-trifluoro-3-heptylbenzo[c]chromene
CID 141494415
4,6,6-trifluoro-8-(4-hexylcyclohexyl)-3-pentylbenzo[c]chromene
CID 141494388
4,6,6-trifluoro-8-(4-heptylcyclohexyl)-3-methylbenzo[c]chromene
CID 141494273
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
4,6,6-trifluoro-8-(4-methylphenyl)-3-nonylbenzo[c]chromene
CID 141229997
3-butyl-4,6,6-trifluoro-8-(4-pentylphenyl)benzo[c]chromene
CID 141230061
8-(4-decylcyclohexyl)-4-fluoro-3-nonylbenzo[c]chromen-6-one
CID 141494617
4-fluoro-8-(4-hexylcyclohexyl)-3-octylbenzo[c]chromen-6-one
CID 141494453
4,6,6-trifluoro-3-nonyl-8-(4-propylphenyl)benzo[c]chromene
CID 141230081
8-(4-decylcyclohexyl)-4-fluoro-3-hexylbenzo[c]chromene-6-thione
CID 141494410

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene?
The IUPAC name of 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene (CID 141494275) is 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene.
What is the SMILES notation for 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene?
The canonical SMILES for 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene is CCCCCCCCC1CCC(c2ccc3c(c2)C(F)(F)Oc2c-3ccc(CCCC)c2F)CC1.
What is the InChIKey of 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene?
The InChIKey is JTOBZGILANXCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41F3O/c1-3-5-7-8-9-10-11-22-13-15-23(16-14-22)25-18-19-26-27-20-17-24(12-6-4-2)29(32)30(27)35-31(33,34)28(26)21-25/h17-23H,3-16H2,1-2H3.
What are the key properties of 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene?
3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene has a molecular weight of 486.66 g/mol, XLogP of 10.30, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,6,6-trifluoro-8-(4-octylcyclohexyl)benzo[c]chromene is sourced from PubChem (CID 141494275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).