2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene

C22H29F3O — CID 139948914

IUPAC2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(C2=CCc3cc(OC(F)(F)F)ccc3C2)CC1
InChIInChI=1S/C22H29F3O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-11-20-15-21(26-22(23,24)25)13-12-19(20)14-18/h10,12-13,15-17H,2-9,11,14H2,1H3
InChIKeyBPTLMBLVEBNIHV-UHFFFAOYSA-N
MW366.47 g/mol
LogP7.00
Rot. Bonds6

About 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene

2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene (PubChem CID 139948914) has the molecular formula C22H29F3O and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene.

Molecular Properties

Compound Name2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene
PubChem CID139948914
Molecular FormulaC22H29F3O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene
SMILESCCCCCC1CCC(C2=CCc3cc(OC(F)(F)F)ccc3C2)CC1
InChIInChI=1S/C22H29F3O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-11-20-15-21(26-22(23,24)25)13-12-19(20)14-18/h10,12-13,15-17H,2-9,11,14H2,1H3
InChIKeyBPTLMBLVEBNIHV-UHFFFAOYSA-N
XLogP7.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-pentylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948981
3-(4-pentylcyclohexyl)-7-(trifluoromethoxy)-1,2-dihydronaphthalene
CID 139951864
2-[2-(4-ethylcyclohexyl)ethyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948942
2-[4-(2,6-difluoro-4-pentylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948720
6,7-difluoro-2-(4-propylcyclohexyl)-1,4-dihydronaphthalene
CID 139961519
5,7-difluoro-6-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-(4-pentylcyclohexyl)-1,4-dihydronaphthalene
CID 139948737
2-(4-hexylcyclohexyl)-1-phenyl-4-(trifluoromethoxy)benzene
CID 159707062
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
2-[(6R,8aR)-6-hexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-6-(trifluoromethoxy)naphthalene
CID 20808457
2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]-1-[4-[4-(trifluoromethoxy)phenyl]cyclohexyl]benzene
CID 66824344
6-ethoxy-2-[4-(4-pentylcyclohexyl)phenyl]-1,2,3,4-tetrahydronaphthalene
CID 139849675
2-[4-(2,6-difluoro-4-propylcyclohexyl)phenyl]-6-(trifluoromethoxy)-1,4-dihydronaphthalene
CID 139948762

Frequently Asked Questions

What is the IUPAC name of 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The IUPAC name of 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene (CID 139948914) is 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene.
What is the SMILES notation for 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The canonical SMILES for 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene is CCCCCC1CCC(C2=CCc3cc(OC(F)(F)F)ccc3C2)CC1.
What is the InChIKey of 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
The InChIKey is BPTLMBLVEBNIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3O/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-11-20-15-21(26-22(23,24)25)13-12-19(20)14-18/h10,12-13,15-17H,2-9,11,14H2,1H3.
What are the key properties of 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene?
2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene has a molecular weight of 366.47 g/mol, XLogP of 7.00, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pentylcyclohexyl)-6-(trifluoromethoxy)-1,4-dihydronaphthalene is sourced from PubChem (CID 139948914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).