1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene

C23H26F4 — CID 58839945

IUPAC1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene
SMILES[2H]C1CC(CCCCC)CC([2H])([2H])C1c1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1
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/i8D,9D2
InChIKeyDDLBOEVTDZIYCA-VWQYXNFYSA-N
MW381.47 g/mol
LogP7.76
Rot. Bonds6

About 1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene

1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene (PubChem CID 58839945) has the molecular formula C23H26F4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene
PubChem CID58839945
Molecular FormulaC23H26F4
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene
SMILES[2H]C1CC(CCCCC)CC([2H])([2H])C1c1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1
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/i8D,9D2
InChIKeyDDLBOEVTDZIYCA-VWQYXNFYSA-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 ≤ 500381.47
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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Related Compounds

1,2-difluoro-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]benzene
CID 10882919
2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
1,3-difluoro-5-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-methylbenzene
CID 126551441
1-iodo-4-[(4R,6R)-2,2,6-trideuterio-4-pentylcyclohexyl]benzene
CID 54568264
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176
1-[4-(4-butylcyclohexyl)-2-fluorophenyl]-3,5-difluorobenzene
CID 139710939
1,2-difluoro-4-[4-[(4R,6R)-2,2,6-trideuterio-4-propylcyclohexyl]phenyl]benzene
CID 54411513
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;5-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 144696221
5-[4-[difluoro-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]methoxy]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 59328842
1,2,3-trifluoro-5-[2-[4-(2,2,6-trideuterio-4-propylcyclohexyl)phenyl]ethynyl]benzene
CID 59967324

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene (CID 58839945) is 1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene is [2H]C1CC(CCCCC)CC([2H])([2H])C1c1ccc(-c2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of 1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is DDLBOEVTDZIYCA-VWQYXNFYSA-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/i8D,9D2.
What are the key properties of 1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene?
1,2,3-trifluoro-5-[2-fluoro-4-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 381.47 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-(2,2,6-trideuterio-4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 58839945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).