[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane

C27H23F7O2 — CID 118362241

IUPAC[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane
SMILESFc1cc(OC(F)(F)c2c(F)cc(-c3ccc(OCC4CCCCCC4)cc3)cc2F)cc(F)c1F
InChIInChI=1S/C27H23F7O2/c28-21-11-18(17-7-9-19(10-8-17)35-15-16-5-3-1-2-4-6-16)12-22(29)25(21)27(33,34)36-20-13-23(30)26(32)24(31)14-20/h7-14,16H,1-6,15H2
InChIKeyNRJXWNBGDKEVLW-UHFFFAOYSA-N
MW512.47 g/mol
LogP8.53
Rot. Bonds7

About [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane

[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane (PubChem CID 118362241) has the molecular formula C27H23F7O2 and a molecular weight of 512.47 g/mol. Its IUPAC name is [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane.

Molecular Properties

Compound Name[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane
PubChem CID118362241
Molecular FormulaC27H23F7O2
Molecular Weight512.47 g/mol
Exact Mass512.16
IUPAC Name[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane
SMILESFc1cc(OC(F)(F)c2c(F)cc(-c3ccc(OCC4CCCCCC4)cc3)cc2F)cc(F)c1F
InChIInChI=1S/C27H23F7O2/c28-21-11-18(17-7-9-19(10-8-17)35-15-16-5-3-1-2-4-6-16)12-22(29)25(21)27(33,34)36-20-13-23(30)26(32)24(31)14-20/h7-14,16H,1-6,15H2
InChIKeyNRJXWNBGDKEVLW-UHFFFAOYSA-N
XLogP8.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.47
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane
CID 159148391
1,2,3,4-tetrakis(2-cyclohexylethoxy)-5-(3-cyclohexylpropyl)-6-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]benzene
CID 162603153
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
CID 134222832
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-[2-[4-(4-ethoxyphenyl)-2,6-difluorophenyl]ethynyl]-1,3-difluorobenzene
CID 129036769
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
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-[4-(4-prop-2-enoxyphenyl)phenyl]ethynyl]benzene
CID 129037412
5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
1-[4-[4-[[3,5-difluoro-4-(trifluoromethyl)phenoxy]-difluoromethyl]-3,5-difluorophenyl]phenyl]-4-propylcycloheptane
CID 118360369
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,3-difluoro-5-[2-(4-prop-2-enoxyphenyl)ethynyl]benzene
CID 129037360
1-(cyclohexylmethoxy)-4-phenylbenzene
CID 59950067

Frequently Asked Questions

What is the IUPAC name of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane?
The IUPAC name of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane (CID 118362241) is [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane.
What is the SMILES notation for [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane?
The canonical SMILES for [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane is Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(OCC4CCCCCC4)cc3)cc2F)cc(F)c1F.
What is the InChIKey of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane?
The InChIKey is NRJXWNBGDKEVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F7O2/c28-21-11-18(17-7-9-19(10-8-17)35-15-16-5-3-1-2-4-6-16)12-22(29)25(21)27(33,34)36-20-13-23(30)26(32)24(31)14-20/h7-14,16H,1-6,15H2.
What are the key properties of [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane?
[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane has a molecular weight of 512.47 g/mol, XLogP of 8.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane is sourced from PubChem (CID 118362241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).