1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene

C23H21F3 — CID 139846546

IUPAC1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene
SMILESCc1ccc(C2CCC(c3ccc4c(F)c(F)c(F)cc4c3)CC2)cc1
InChIInChI=1S/C23H21F3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-11-20-19(12-18)13-21(24)23(26)22(20)25/h2-5,10-13,16-17H,6-9H2,1H3
InChIKeyVJKFVUBTDMVIGY-UHFFFAOYSA-N
MW354.42 g/mol
LogP7.01
Rot. Bonds2

About 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene

1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene (PubChem CID 139846546) has the molecular formula C23H21F3 and a molecular weight of 354.42 g/mol. Its IUPAC name is 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene.

Molecular Properties

Compound Name1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene
PubChem CID139846546
Molecular FormulaC23H21F3
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene
SMILESCc1ccc(C2CCC(c3ccc4c(F)c(F)c(F)cc4c3)CC2)cc1
InChIInChI=1S/C23H21F3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-11-20-19(12-18)13-21(24)23(26)22(20)25/h2-5,10-13,16-17H,6-9H2,1H3
InChIKeyVJKFVUBTDMVIGY-UHFFFAOYSA-N
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.42
LogP ≤ 57.01
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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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene?
The IUPAC name of 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene (CID 139846546) is 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene.
What is the SMILES notation for 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene?
The canonical SMILES for 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene is Cc1ccc(C2CCC(c3ccc4c(F)c(F)c(F)cc4c3)CC2)cc1.
What is the InChIKey of 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene?
The InChIKey is VJKFVUBTDMVIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)18-10-11-20-19(12-18)13-21(24)23(26)22(20)25/h2-5,10-13,16-17H,6-9H2,1H3.
What are the key properties of 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene?
1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene has a molecular weight of 354.42 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-6-[4-(4-methylphenyl)cyclohexyl]naphthalene is sourced from PubChem (CID 139846546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).