2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene

C21H21F5 — CID 118593448

IUPAC2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C21H21F5/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/h8-13H,2-7H2,1H3
InChIKeyNANJVZSLZIZARZ-UHFFFAOYSA-N
MW368.39 g/mol
LogP7.12
Rot. Bonds4

About 2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene

2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene (PubChem CID 118593448) has the molecular formula C21H21F5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene.

Molecular Properties

Compound Name2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
PubChem CID118593448
Molecular FormulaC21H21F5
Molecular Weight368.39 g/mol
Exact Mass368.16
IUPAC Name2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene
SMILESCCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C21H21F5/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/h8-13H,2-7H2,1H3
InChIKeyNANJVZSLZIZARZ-UHFFFAOYSA-N
XLogP7.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 57.12
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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Related Compounds

1-(4-ethylcyclohexyl)-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118593478
2,3-difluoro-1-(4-fluorophenyl)-4-(4-propylcyclohexyl)benzene
CID 118593483
1-[4-(2,3-difluoro-4-methylphenyl)phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 67730623
2,3-difluoro-1-[3-fluoro-4-(fluoromethoxy)phenyl]-4-(4-propylcyclohexyl)benzene
CID 118595774
6-[2,3-difluoro-4-(4-pentylcyclohexyl)phenyl]-1,2,3,8-tetrafluoronaphthalene
CID 118593563
2,3-difluoro-1-(4-propylcyclohexyl)-4-[4-(4-propylphenyl)phenyl]benzene
CID 129065276
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118858944
2,3-difluoro-1-(4-pentylcyclohexyl)-4-[4-[2-(3,4,5-trifluorophenyl)ethyl]phenyl]benzene
CID 118858890
1-[4-[2,3-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]phenyl]-4-ethyl-2,3-difluorobenzene
CID 67738107
2,3-difluoro-1-[4-[2-(3-fluoro-4-methylphenyl)ethenyl]phenyl]-4-(4-propylcyclohexyl)benzene
CID 77470859
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
CID 15389837

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene?
The IUPAC name of 2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene (CID 118593448) is 2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene.
What is the SMILES notation for 2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene?
The canonical SMILES for 2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene is CCCC1CCC(c2ccc(-c3cc(F)c(F)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of 2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene?
The InChIKey is NANJVZSLZIZARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5/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/h8-13H,2-7H2,1H3.
What are the key properties of 2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene?
2,3-difluoro-1-(4-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene has a molecular weight of 368.39 g/mol, XLogP of 7.12, 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-propylcyclohexyl)-4-(3,4,5-trifluorophenyl)benzene is sourced from PubChem (CID 118593448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).