1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene

C23H26F4 — CID 12010667

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C23H26F4/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-11-19(20(24)12-17)18-13-21(25)23(27)22(26)14-18/h10-16H,2-9H2,1H3
InChIKeyDDLBOEVTDZIYCA-UHFFFAOYSA-N
MW378.45 g/mol
LogP7.76
Rot. Bonds6

About 1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 12010667) has the molecular formula C23H26F4 and a molecular weight of 378.45 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID12010667
Molecular FormulaC23H26F4
Molecular Weight378.45 g/mol
Exact Mass378.20
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C23H26F4/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-11-19(20(24)12-17)18-13-21(25)23(27)22(26)14-18/h10-16H,2-9H2,1H3
InChIKeyDDLBOEVTDZIYCA-UHFFFAOYSA-N
XLogP7.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.45
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene (CID 12010667) is 1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(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-pentylcyclohexyl)phenyl]benzene?
The InChIKey is DDLBOEVTDZIYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4/c1-2-3-4-5-15-6-8-16(9-7-15)17-10-11-19(20(24)12-17)18-13-21(25)23(27)22(26)14-18/h10-16H,2-9H2,1H3.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 378.45 g/mol, XLogP of 7.76, 6 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-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 12010667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).