2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene

C26H33F3 — CID 58953294

IUPAC2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CC)c(C(F)F)c3F)cc2)CC1
InChIInChI=1S/C26H33F3/c1-3-5-6-7-18-8-10-20(11-9-18)21-12-14-22(15-13-21)23-17-16-19(4-2)24(25(23)27)26(28)29/h12-18,20,26H,3-11H2,1-2H3
InChIKeyFSVHTRLWHVFOLB-UHFFFAOYSA-N
MW402.54 g/mol
LogP8.85
Rot. Bonds8

About 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene

2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene (PubChem CID 58953294) has the molecular formula C26H33F3 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene.

Molecular Properties

Compound Name2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
PubChem CID58953294
Molecular FormulaC26H33F3
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Name2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene
SMILESCCCCCC1CCC(c2ccc(-c3ccc(CC)c(C(F)F)c3F)cc2)CC1
InChIInChI=1S/C26H33F3/c1-3-5-6-7-18-8-10-20(11-9-18)21-12-14-22(15-13-21)23-17-16-19(4-2)24(25(23)27)26(28)29/h12-18,20,26H,3-11H2,1-2H3
InChIKeyFSVHTRLWHVFOLB-UHFFFAOYSA-N
XLogP8.85
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.54
LogP ≤ 58.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-(4-pentylcyclohexyl)-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 3093740
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]methanol
CID 118150513
4-butyl-2-ethyl-1-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 162428601
4-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenol
CID 139457537
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
2-(difluoromethyl)-3-fluoro-1-(4-methylphenyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 58953340

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The IUPAC name of 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene (CID 58953294) is 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene.
What is the SMILES notation for 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The canonical SMILES for 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene is CCCCCC1CCC(c2ccc(-c3ccc(CC)c(C(F)F)c3F)cc2)CC1.
What is the InChIKey of 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
The InChIKey is FSVHTRLWHVFOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3/c1-3-5-6-7-18-8-10-20(11-9-18)21-12-14-22(15-13-21)23-17-16-19(4-2)24(25(23)27)26(28)29/h12-18,20,26H,3-11H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene?
2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene has a molecular weight of 402.54 g/mol, XLogP of 8.85, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-ethyl-3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]benzene is sourced from PubChem (CID 58953294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).