6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene

C21H23F3 — CID 59889698

IUPAC6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene
SMILESCC1CCC(C2CCc3c(ccc4c(F)c(F)c(F)cc34)C2)CC1
InChIInChI=1S/C21H23F3/c1-12-2-4-13(5-3-12)14-6-8-16-15(10-14)7-9-17-18(16)11-19(22)21(24)20(17)23/h7,9,11-14H,2-6,8,10H2,1H3
InChIKeyLJIMNYZWLVRZIB-UHFFFAOYSA-N
MW332.41 g/mol
LogP6.19
Rot. Bonds1

About 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene

6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene (PubChem CID 59889698) has the molecular formula C21H23F3 and a molecular weight of 332.41 g/mol. Its IUPAC name is 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene.

Molecular Properties

Compound Name6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene
PubChem CID59889698
Molecular FormulaC21H23F3
Molecular Weight332.41 g/mol
Exact Mass332.18
IUPAC Name6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene
SMILESCC1CCC(C2CCc3c(ccc4c(F)c(F)c(F)cc34)C2)CC1
InChIInChI=1S/C21H23F3/c1-12-2-4-13(5-3-12)14-6-8-16-15(10-14)7-9-17-18(16)11-19(22)21(24)20(17)23/h7,9,11-14H,2-6,8,10H2,1H3
InChIKeyLJIMNYZWLVRZIB-UHFFFAOYSA-N
XLogP6.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

5,6-difluoro-2-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139869718
5,6-difluoro-2-[4-[2-(4-methylcyclohexyl)ethyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 122609107
5,6,7-trifluoro-2-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4-tetrahydronaphthalene
CID 139849595
2-(4-ethylcyclohexyl)-5-fluoro-6-(3,4,5-trifluorophenyl)-1,2,3,4-tetrahydronaphthalene
CID 58840084
6-fluoro-2,7-dimethyl-1,2,3,4-tetrahydrophenanthrene
CID 21032941
1,2,3-trifluoro-6-[6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]naphthalene
CID 139867617
2-[4-(6-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexyl]-5,6,7-trifluoro-1,2,3,4-tetrahydronaphthalene
CID 139866121
5,6,7-trifluoro-2-[6-(4-hexylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-1,2,3,4-tetrahydronaphthalene
CID 139866393
2-(4-butylcyclohexyl)-6-(3,4-difluorophenyl)-5-fluoro-1,2,3,4-tetrahydronaphthalene
CID 139852117
1-fluoro-6-[4-[(E)-prop-1-enyl]cyclohexyl]-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 58840095
6-(4-chlorophenyl)-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 58840200
6-[2-(2,3-difluorophenyl)ethynyl]-5-fluoro-2-(4-propylcyclohexyl)-1,2,3,4-tetrahydronaphthalene
CID 139853435

Frequently Asked Questions

What is the IUPAC name of 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene?
The IUPAC name of 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene (CID 59889698) is 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene.
What is the SMILES notation for 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene?
The canonical SMILES for 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene is CC1CCC(C2CCc3c(ccc4c(F)c(F)c(F)cc34)C2)CC1.
What is the InChIKey of 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene?
The InChIKey is LJIMNYZWLVRZIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3/c1-12-2-4-13(5-3-12)14-6-8-16-15(10-14)7-9-17-18(16)11-19(22)21(24)20(17)23/h7,9,11-14H,2-6,8,10H2,1H3.
What are the key properties of 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene?
6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene has a molecular weight of 332.41 g/mol, XLogP of 6.19, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trifluoro-2-(4-methylcyclohexyl)-1,2,3,4-tetrahydrophenanthrene is sourced from PubChem (CID 59889698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).