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

C24H16F8O — CID 118283137

IUPAC5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESFc1cc(C2CCCC2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C24H16F8O/c25-17-7-13(12-3-1-2-4-12)5-6-16(17)14-8-18(26)22(19(27)9-14)24(31,32)33-15-10-20(28)23(30)21(29)11-15/h5-12H,1-4H2
InChIKeySBMSVJFKVULCGW-UHFFFAOYSA-N
MW472.38 g/mol
LogP7.97
Rot. Bonds5

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

5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (PubChem CID 118283137) has the molecular formula C24H16F8O and a molecular weight of 472.38 g/mol. Its IUPAC name is 5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
PubChem CID118283137
Molecular FormulaC24H16F8O
Molecular Weight472.38 g/mol
Exact Mass472.11
IUPAC Name5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
SMILESFc1cc(C2CCCC2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
InChIInChI=1S/C24H16F8O/c25-17-7-13(12-3-1-2-4-12)5-6-16(17)14-8-18(26)22(19(27)9-14)24(31,32)33-15-10-20(28)23(30)21(29)11-15/h5-12H,1-4H2
InChIKeySBMSVJFKVULCGW-UHFFFAOYSA-N
XLogP7.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.38
LogP ≤ 57.97
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-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
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
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(ethoxymethyl)cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59328490
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene
CID 59329824
5-[4-[4-[4-[(E)-but-1-enyl]cyclohexyl]-2-fluorophenyl]-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 59328154
5-cyclopropyl-2-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-1,3-dioxane
CID 121404000
5-[4-(4-cyclohex-2-en-1-yl-2-fluorophenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 145464275
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[4-[4-[4-(2-ethoxyethyl)cyclohexyl]cyclohexyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59327907
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-ethoxycyclohexyl)phenyl]-2-fluorophenyl]-1,3-difluorobenzene
CID 59329733
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-pent-4-enylcyclohexyl)phenyl]benzene
CID 59330015
2-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-heptylcyclohexyl)phenyl]benzene
CID 59328176

Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The IUPAC name of 5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene (CID 118283137) is 5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene.
What is the SMILES notation for 5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The canonical SMILES for 5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is Fc1cc(C2CCCC2)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.
What is the InChIKey of 5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
The InChIKey is SBMSVJFKVULCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F8O/c25-17-7-13(12-3-1-2-4-12)5-6-16(17)14-8-18(26)22(19(27)9-14)24(31,32)33-15-10-20(28)23(30)21(29)11-15/h5-12H,1-4H2.
What are the key properties of 5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene?
5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene has a molecular weight of 472.38 g/mol, XLogP of 7.97, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene is sourced from PubChem (CID 118283137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).