2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene

C21H19F5 — CID 118593532

IUPAC2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene
SMILESCCCC1=CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C21H19F5/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(20(25)19(15)24)14-10-17(22)21(26)18(23)11-14/h4,8-11,13H,2-3,5-7H2,1H3
InChIKeyQBNMMNUGKWIROQ-UHFFFAOYSA-N
MW366.37 g/mol
LogP7.04
Rot. Bonds4

About 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene

2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene (PubChem CID 118593532) has the molecular formula C21H19F5 and a molecular weight of 366.37 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene
PubChem CID118593532
Molecular FormulaC21H19F5
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene
SMILESCCCC1=CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C21H19F5/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(20(25)19(15)24)14-10-17(22)21(26)18(23)11-14/h4,8-11,13H,2-3,5-7H2,1H3
InChIKeyQBNMMNUGKWIROQ-UHFFFAOYSA-N
XLogP7.04
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.37
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
CID 118593448
1-(4-ethylcyclohexyl)-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593478
1-[4-(2,3-difluoro-4-propylphenyl)cyclohex-3-en-1-yl]-4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorobenzene
CID 118592615
1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]hexan-1-ol
CID 88857796
2-[2,3-difluoro-4-(3,4,5-trifluorophenyl)phenyl]-5-pentyl-1,3-dioxane
CID 118593455
5-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-2-propyloxane
CID 58535782
1-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexen-1-yl]-2,3-difluorobenzene
CID 88856447
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858890
6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene
CID 118593563
1-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohex-3-en-1-yl]-2,3-difluorobenzene
CID 58453857
1-[4-[4-[4-[2,3-difluoro-4-(oxiran-2-yl)phenyl]-3-fluorophenyl]cyclohex-3-en-1-yl]-2,3-difluorophenyl]ethanol
CID 88967531
2-[4-[2,3-difluoro-4-(3-fluoro-4-propylphenyl)phenyl]-2,3-difluorophenyl]-5-propyloxane
CID 58535595

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene (CID 118593532) is 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene is CCCC1=CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene?
The InChIKey is QBNMMNUGKWIROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5/c1-2-3-12-4-6-13(7-5-12)15-8-9-16(20(25)19(15)24)14-10-17(22)21(26)18(23)11-14/h4,8-11,13H,2-3,5-7H2,1H3.
What are the key properties of 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene?
2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene has a molecular weight of 366.37 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-1-(4-propylcyclohex-3-en-1-yl)-4-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 118593532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).