7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene

C25H27F5O — CID 134465107

IUPAC7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc3c(c2F)-c2c-3cc(C)c(F)c2F)CC1
InChIInChI=1S/C25H27F5O/c1-3-4-5-6-15-7-9-16(10-8-15)25(29,30)31-19-12-11-17-18-13-14(2)22(26)24(28)21(18)20(17)23(19)27/h11-13,15-16H,3-10H2,1-2H3
InChIKeyRBQWZYYUVNTFOK-UHFFFAOYSA-N
MW438.48 g/mol
LogP8.42
Rot. Bonds7

About 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene

7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene (PubChem CID 134465107) has the molecular formula C25H27F5O and a molecular weight of 438.48 g/mol. Its IUPAC name is 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene.

Molecular Properties

Compound Name7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene
PubChem CID134465107
Molecular FormulaC25H27F5O
Molecular Weight438.48 g/mol
Exact Mass438.20
IUPAC Name7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc3c(c2F)-c2c-3cc(C)c(F)c2F)CC1
InChIInChI=1S/C25H27F5O/c1-3-4-5-6-15-7-9-16(10-8-15)25(29,30)31-19-12-11-17-18-13-14(2)22(26)24(28)21(18)20(17)23(19)27/h11-13,15-16H,3-10H2,1-2H3
InChIKeyRBQWZYYUVNTFOK-UHFFFAOYSA-N
XLogP8.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 58.42
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-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenol
CID 141298262
1,2,8-trifluoro-3-methyl-7-[(4-propylcyclohexyl)methoxy]biphenylene
CID 134465092
1,2,8-trifluoro-3-methyl-7-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]biphenylene
CID 134465165
1,2,8-trifluoro-7-[(4-pentylcyclohexyl)methoxy]-3-propylbiphenylene
CID 134465089
1-[difluoro-(4-pentylcyclohexyl)methoxy]-4-[7-[1-[7-[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2,3-difluorophenoxy]heptoxy]-2,2,2-trifluoroethoxy]heptoxy]-2,3-difluorobenzene
CID 122542722
1-[4-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]cyclohexyl]-2,3-difluoro-4-(4-pentylcyclohexyl)benzene
CID 118601397
1-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]-4-ethoxy-2,3-difluorobenzene
CID 18352363
5-[(4-butylcyclohexyl)-difluoromethoxy]-1,3-difluoro-2-methylbenzene
CID 134472887
4,7-bis[4-[difluoro-(4-pentylcyclohexyl)methoxy]-2-fluorophenyl]-2,1,3-benzothiadiazole
CID 121289294
5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 89280470
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
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006

Frequently Asked Questions

What is the IUPAC name of 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene?
The IUPAC name of 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene (CID 134465107) is 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene.
What is the SMILES notation for 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene?
The canonical SMILES for 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene is CCCCCC1CCC(C(F)(F)Oc2ccc3c(c2F)-c2c-3cc(C)c(F)c2F)CC1.
What is the InChIKey of 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene?
The InChIKey is RBQWZYYUVNTFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F5O/c1-3-4-5-6-15-7-9-16(10-8-15)25(29,30)31-19-12-11-17-18-13-14(2)22(26)24(28)21(18)20(17)23(19)27/h11-13,15-16H,3-10H2,1-2H3.
What are the key properties of 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene?
7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene has a molecular weight of 438.48 g/mol, XLogP of 8.42, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[difluoro-(4-pentylcyclohexyl)methoxy]-1,2,8-trifluoro-3-methylbiphenylene is sourced from PubChem (CID 134465107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).