5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene

C22H23F5O — CID 70176343

IUPAC5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESCCCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H23F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h8-15H,2-7H2,1H3
InChIKeyMPGQGKDTQHTGNE-UHFFFAOYSA-N
MW398.42 g/mol
LogP7.31
Rot. Bonds6

About 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene

5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene (PubChem CID 70176343) has the molecular formula C22H23F5O and a molecular weight of 398.42 g/mol. Its IUPAC name is 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene.

Molecular Properties

Compound Name5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
PubChem CID70176343
Molecular FormulaC22H23F5O
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC Name5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
SMILESCCCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)CC1
InChIInChI=1S/C22H23F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h8-15H,2-7H2,1H3
InChIKeyMPGQGKDTQHTGNE-UHFFFAOYSA-N
XLogP7.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-[[4-[4-[2-(4-butylcyclohexyl)ethyl]cyclohexyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 70173191
5-[[4-[4-(4-ethylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 118136060
1-[difluoro-(4-fluorophenoxy)methyl]-4-(4-propylcyclohexyl)benzene
CID 19064157
5-[difluoro-[4-(4-pent-4-enylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70177526
4-[[4-(4-butylcyclohexyl)phenyl]-difluoromethoxy]-2-fluoro-1-(trifluoromethyl)benzene;4-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-2-fluoro-1-(trifluoromethyl)benzene;methane
CID 160811694
1-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-4-ethoxybenzene
CID 153454405
3-chloro-1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]phenyl]-2-fluoro-4-(4-propylcyclohexyl)benzene
CID 118601280
2-[3,3-difluoro-3-(3,4,5-trifluorophenoxy)propyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene
CID 59048966
1-[tert-butylperoxy(difluoro)methyl]-4-(4-propylcyclohexyl)benzene
CID 10172158
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
5-[1,1-difluoro-3-[2-fluoro-4-(4-propylcyclohexyl)phenyl]propoxy]-1,2,3-trifluorobenzene
CID 59048983
5-[2-[difluoro-[4-(4-pentylcyclohexyl)phenyl]methoxy]phenyl]-1,2,3-trifluorobenzene
CID 22883418

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene?
The IUPAC name of 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene (CID 70176343) is 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene.
What is the SMILES notation for 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene?
The canonical SMILES for 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene is CCCC1CCC(c2ccc(C(F)(F)Oc3cc(F)c(F)c(F)c3)cc2)CC1.
What is the InChIKey of 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene?
The InChIKey is MPGQGKDTQHTGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)22(26,27)28-18-12-19(23)21(25)20(24)13-18/h8-15H,2-7H2,1H3.
What are the key properties of 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene?
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene has a molecular weight of 398.42 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene is sourced from PubChem (CID 70176343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).