5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane

C29H20F8O — CID 159808134

IUPAC5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
SMILESC.Fc1cc(-c2ccc(C3CC3)cc2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C28H16F8O.CH4/c29-21-9-17(16-5-3-15(4-6-16)14-1-2-14)7-8-20(21)18-10-22(30)26(23(31)11-18)28(35,36)37-19-12-24(32)27(34)25(33)13-19;/h3-14H,1-2H2;1H4
InChIKeyNKQXGXNRWZCAAU-UHFFFAOYSA-N
MW536.46 g/mol
LogP9.50
Rot. Bonds6

About 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane

5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane (PubChem CID 159808134) has the molecular formula C29H20F8O and a molecular weight of 536.46 g/mol. Its IUPAC name is 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane.

Molecular Properties

Compound Name5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
PubChem CID159808134
Molecular FormulaC29H20F8O
Molecular Weight536.46 g/mol
Exact Mass536.14
IUPAC Name5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
SMILESC.Fc1cc(-c2ccc(C3CC3)cc2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C28H16F8O.CH4/c29-21-9-17(16-5-3-15(4-6-16)14-1-2-14)7-8-20(21)18-10-22(30)26(23(31)11-18)28(35,36)37-19-12-24(32)27(34)25(33)13-19;/h3-14H,1-2H2;1H4
InChIKeyNKQXGXNRWZCAAU-UHFFFAOYSA-N
XLogP9.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 59.50
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

2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-(4-ethylsulfanylcyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328399
5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283137
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[4-(4-octylcyclohexyl)phenyl]phenyl]benzene
CID 59328278
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylphenyl)phenyl]benzene;2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]-1-phenylbenzene;1,2,3-trifluoro-5-[4-(4-methylcyclohexyl)phenyl]benzene;yttrium
CID 158286430
2-[difluoro-[3-fluoro-4-[3-fluoro-4-(3,4,5-trifluorophenyl)phenyl]phenoxy]methyl]-5-(4-ethenylcyclohexyl)-1,3-difluorobenzene
CID 59327945
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-methylcyclohexyl)phenyl]benzene;ethane
CID 145464155
5-[difluoro-[4-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]methoxy]-1,2,3-trifluorobenzene
CID 145464058
5-[[4-[4-[4-(4-ethenylcyclohexyl)phenyl]-2-fluorophenyl]-2-fluorophenyl]-difluoromethoxy]-1,2,3-trifluorobenzene
CID 59329231
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 59328460
5-bromo-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;[4-(4-cycloheptylphenyl)-2-fluorophenyl]boronic acid;[4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]cycloheptane
CID 160923137
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328490

Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane?
The IUPAC name of 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane (CID 159808134) is 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane.
What is the SMILES notation for 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane?
The canonical SMILES for 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane is C.Fc1cc(-c2ccc(C3CC3)cc2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane?
The InChIKey is NKQXGXNRWZCAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F8O.CH4/c29-21-9-17(16-5-3-15(4-6-16)14-1-2-14)7-8-20(21)18-10-22(30)26(23(31)11-18)28(35,36)37-19-12-24(32)27(34)25(33)13-19;/h3-14H,1-2H2;1H4.
What are the key properties of 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane?
5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane has a molecular weight of 536.46 g/mol, XLogP of 9.50, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane is sourced from PubChem (CID 159808134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).