5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene

C30H19F11O2 — CID 90180290

IUPAC5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
SMILESCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C30H19F11O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-20(11-9-18)28(35,36)42-21-14-22(31)26(23(32)15-21)19-12-24(33)27(25(34)13-19)29(37,38)43-30(39,40)41/h4-15H,2-3H2,1H3
InChIKeyHKIXNCKDPRWWNG-UHFFFAOYSA-N
MW620.46 g/mol
LogP10.24
Rot. Bonds9

About 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene

5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene (PubChem CID 90180290) has the molecular formula C30H19F11O2 and a molecular weight of 620.46 g/mol. Its IUPAC name is 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
PubChem CID90180290
Molecular FormulaC30H19F11O2
Molecular Weight620.46 g/mol
Exact Mass620.12
IUPAC Name5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
SMILESCCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)cc2)cc1
InChIInChI=1S/C30H19F11O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-20(11-9-18)28(35,36)42-21-14-22(31)26(23(32)15-21)19-12-24(33)27(25(34)13-19)29(37,38)43-30(39,40)41/h4-15H,2-3H2,1H3
InChIKeyHKIXNCKDPRWWNG-UHFFFAOYSA-N
XLogP10.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.46
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[[4-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]phenyl]-difluoromethoxy]-2-[difluoro(trifluoromethoxy)methyl]-1,3-difluorobenzene
CID 90180015
5-[difluoro-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene
CID 90180139
2-[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]phenyl]-6-propylnaphthalene
CID 90180260
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 90179440
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
2-[4-[[4-[[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenoxy]-difluoromethyl]-3,5-difluorophenyl]-6-propylnaphthalene
CID 90180205
2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-3,5-difluorophenyl]-6-propylnaphthalene
CID 90179625
5-[difluoro-(2-fluoro-4-propylphenyl)methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3-fluorophenyl]-1,3-difluorobenzene
CID 90179489
[4-[[2,6-difluoro-4-(4-propylphenyl)phenyl]-difluoromethoxy]-2,6-difluorophenyl]phosphane
CID 130462382
2-[[4-(3,4-difluorophenyl)-3,5-difluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(2-fluoro-4-propylphenyl)benzene
CID 153438755
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708
2-[difluoro(trifluoromethoxy)methyl]-1,3-difluoro-5-[2-(4-propylphenyl)ethyl]benzene
CID 90179530

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?
The IUPAC name of 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene (CID 90180290) is 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?
The canonical SMILES for 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene is CCCc1ccc(-c2ccc(C(F)(F)Oc3cc(F)c(-c4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)cc2)cc1.
What is the InChIKey of 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?
The InChIKey is HKIXNCKDPRWWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19F11O2/c1-2-3-16-4-6-17(7-5-16)18-8-10-20(11-9-18)28(35,36)42-21-14-22(31)26(23(32)15-21)19-12-24(33)27(25(34)13-19)29(37,38)43-30(39,40)41/h4-15H,2-3H2,1H3.
What are the key properties of 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene?
5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene has a molecular weight of 620.46 g/mol, XLogP of 10.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro-[4-(4-propylphenyl)phenyl]methoxy]-2-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-1,3-difluorobenzene is sourced from PubChem (CID 90180290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).