2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene

C20H25F7O — CID 22080156

IUPAC2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C20H25F7O/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-17(16(21)12-15)28-20(26,27)18(22)19(23,24)25/h10-14,18H,2-9H2,1H3
InChIKeyOCNZMDOHPPLERG-UHFFFAOYSA-N
MW414.41 g/mol
LogP7.55
Rot. Bonds8

About 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene

2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene (PubChem CID 22080156) has the molecular formula C20H25F7O and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene.

Molecular Properties

Compound Name2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
PubChem CID22080156
Molecular FormulaC20H25F7O
Molecular Weight414.41 g/mol
Exact Mass414.18
IUPAC Name2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene
SMILESCCCCCC1CCC(c2ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c2)CC1
InChIInChI=1S/C20H25F7O/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-17(16(21)12-15)28-20(26,27)18(22)19(23,24)25/h10-14,18H,2-9H2,1H3
InChIKeyOCNZMDOHPPLERG-UHFFFAOYSA-N
XLogP7.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.41
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-butylcyclohexyl)phenyl]-2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 22080372
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 22080455
2-fluoro-1-[2-[3-fluoro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethyl]-4-(4-propylcyclohexyl)benzene
CID 22080309
1-(4-heptylcyclohexyl)-4-(1,1,2,3,3,3-hexafluoropropoxy)benzene
CID 23193009
1-(1,1,2,3,3,3-hexafluoropropoxy)-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 22080296
2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436057
1-(difluoromethoxy)-2-fluoro-4-[4-(4-hexylcyclohexyl)cyclohexyl]benzene
CID 18659075
4-(4-butylcyclohexyl)-2-fluoro-1-[2-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]ethenyl]benzene
CID 54176052
1-butoxy-4-(4-butylcyclohexyl)-2-fluorobenzene
CID 57074379
2-fluoro-4-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]cyclohexyl]-1-(trifluoromethoxy)benzene
CID 139629293
1-(difluoromethoxy)-4-[4-[2,2-difluoro-2-(4-pentylcyclohexyl)ethyl]cyclohexyl]-2-fluorobenzene;hydrate
CID 159915698
1,2-difluoro-4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzene
CID 587774

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene?
The IUPAC name of 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene (CID 22080156) is 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene.
What is the SMILES notation for 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene?
The canonical SMILES for 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene is CCCCCC1CCC(c2ccc(OC(F)(F)C(F)C(F)(F)F)c(F)c2)CC1.
What is the InChIKey of 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene?
The InChIKey is OCNZMDOHPPLERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F7O/c1-2-3-4-5-13-6-8-14(9-7-13)15-10-11-17(16(21)12-15)28-20(26,27)18(22)19(23,24)25/h10-14,18H,2-9H2,1H3.
What are the key properties of 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene?
2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene has a molecular weight of 414.41 g/mol, XLogP of 7.55, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-(1,1,2,3,3,3-hexafluoropropoxy)-4-(4-pentylcyclohexyl)benzene is sourced from PubChem (CID 22080156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).