1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene

C19H24F4 — CID 163858188

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)C(F)C2)CC1
InChIInChI=1S/C19H24F4/c1-11-2-4-12(5-3-11)13-6-7-15(16(20)8-13)14-9-17(21)19(23)18(22)10-14/h9-13,15-16H,2-8H2,1H3
InChIKeyPAERQYAYDYCDOI-UHFFFAOYSA-N
MW328.39 g/mol
LogP6.15
Rot. Bonds2

About 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene (PubChem CID 163858188) has the molecular formula C19H24F4 and a molecular weight of 328.39 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene
PubChem CID163858188
Molecular FormulaC19H24F4
Molecular Weight328.39 g/mol
Exact Mass328.18
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene
SMILESCC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)C(F)C2)CC1
InChIInChI=1S/C19H24F4/c1-11-2-4-12(5-3-11)13-6-7-15(16(20)8-13)14-9-17(21)19(23)18(22)10-14/h9-13,15-16H,2-8H2,1H3
InChIKeyPAERQYAYDYCDOI-UHFFFAOYSA-N
XLogP6.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.39
LogP ≤ 56.15
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-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene (CID 163858188) is 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene is CC1CCC(C2CCC(c3cc(F)c(F)c(F)c3)C(F)C2)CC1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene?
The InChIKey is PAERQYAYDYCDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F4/c1-11-2-4-12(5-3-11)13-6-7-15(16(20)8-13)14-9-17(21)19(23)18(22)10-14/h9-13,15-16H,2-8H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene has a molecular weight of 328.39 g/mol, XLogP of 6.15, 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-5-[2-fluoro-4-(4-methylcyclohexyl)cyclohexyl]benzene is sourced from PubChem (CID 163858188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).