1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

C22H22F6O — CID 118604522

IUPAC1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C22H22F6O/c1-2-3-13-4-6-14(7-5-13)16-9-10-17(21(26)20(16)25)22(27,28)29-15-8-11-18(23)19(24)12-15/h8-14H,2-7H2,1H3
InChIKeyJDAVNYSOCOILCG-UHFFFAOYSA-N
MW416.41 g/mol
LogP7.45
Rot. Bonds6

About 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene

1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (PubChem CID 118604522) has the molecular formula C22H22F6O and a molecular weight of 416.41 g/mol. Its IUPAC name is 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
PubChem CID118604522
Molecular FormulaC22H22F6O
Molecular Weight416.41 g/mol
Exact Mass416.16
IUPAC Name1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2ccc(C(F)(F)Oc3ccc(F)c(F)c3)c(F)c2F)CC1
InChIInChI=1S/C22H22F6O/c1-2-3-13-4-6-14(7-5-13)16-9-10-17(21(26)20(16)25)22(27,28)29-15-8-11-18(23)19(24)12-15/h8-14H,2-7H2,1H3
InChIKeyJDAVNYSOCOILCG-UHFFFAOYSA-N
XLogP7.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.41
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3-fluorophenoxy]-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118592730
1-[difluoro-(3,4,5-trifluorophenoxy)methyl]-4-[4-(2-ethoxyethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222769
1-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-4-[4-(ethoxymethyl)cyclohexyl]-2,3-difluorobenzene
CID 134222847
1-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]cyclohexyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118601282
5-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159350
1-bromo-4-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluorobenzene
CID 118592689
1-[4-[2,2-difluoro-2-(3,4,5-trifluorophenoxy)ethoxy]phenyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene
CID 118858944
5-[difluoro-[4-(4-propylcyclohexyl)phenyl]methoxy]-1,2,3-trifluorobenzene
CID 70176343
5-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-2,3-difluorophenyl]-2-methyloxane
CID 129159281
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-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-4-(4-ethenylcyclohexyl)-2,3-difluorobenzene
CID 118592726
1-(3,4-difluorophenyl)-4-[2-[2,3-difluoro-4-(4-propylcyclohexyl)phenoxy]-1,1-difluoroethoxy]-2,3-difluorobenzene
CID 118858878

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The IUPAC name of 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene (CID 118604522) is 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The canonical SMILES for 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is CCCC1CCC(c2ccc(C(F)(F)Oc3ccc(F)c(F)c3)c(F)c2F)CC1.
What is the InChIKey of 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
The InChIKey is JDAVNYSOCOILCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6O/c1-2-3-13-4-6-14(7-5-13)16-9-10-17(21(26)20(16)25)22(27,28)29-15-8-11-18(23)19(24)12-15/h8-14H,2-7H2,1H3.
What are the key properties of 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene?
1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene has a molecular weight of 416.41 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-difluorophenoxy)-difluoromethyl]-2,3-difluoro-4-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 118604522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).