1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene

C25H13F9O3 — CID 57246237

IUPAC1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene
SMILESFC(F)=C(F)Oc1ccc(C(c2ccc(OC(F)=C(F)F)cc2)c2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C25H13F9O3/c26-20(27)23(32)35-16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)36-24(33)21(28)29)15-5-11-18(12-6-15)37-25(34)22(30)31/h1-12,19H
InChIKeySSWXUJXISICMOA-UHFFFAOYSA-N
MW532.36 g/mol
LogP9.11
Rot. Bonds9

About 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene

1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene (PubChem CID 57246237) has the molecular formula C25H13F9O3 and a molecular weight of 532.36 g/mol. Its IUPAC name is 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene.

Molecular Properties

Compound Name1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene
PubChem CID57246237
Molecular FormulaC25H13F9O3
Molecular Weight532.36 g/mol
Exact Mass532.07
IUPAC Name1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene
SMILESFC(F)=C(F)Oc1ccc(C(c2ccc(OC(F)=C(F)F)cc2)c2ccc(OC(F)=C(F)F)cc2)cc1
InChIInChI=1S/C25H13F9O3/c26-20(27)23(32)35-16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)36-24(33)21(28)29)15-5-11-18(12-6-15)37-25(34)22(30)31/h1-12,19H
InChIKeySSWXUJXISICMOA-UHFFFAOYSA-N
XLogP9.11
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.36
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-(1,2,2-trifluoroethenoxy)benzaldehyde
CID 22227324
4-(1,2,2-trifluoroethenoxy)benzoate
CID 7171801
[4-[bis(4-prop-2-enoyloxyphenyl)methyl]phenyl] prop-2-enoate
CID 90224723
1,2-dimethyl-4-(1,2,2-trifluoroethenoxy)benzene
CID 18956451
[4-[[4-[bis[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl]-[4-(2-methylprop-2-enoyloxy)phenyl]methyl]phenyl] 2-methylprop-2-enoate
CID 169009058
1-N,4-N-diphenyl-4-N-[4-(N-[4-(1,2,2-trifluoroethenoxy)phenyl]anilino)phenyl]-1-N-[4-(2,3,3-trifluoroprop-2-enyl)phenyl]benzene-1,4-diamine
CID 89074273
1-(4-acetylphenyl)-3-[4-(1,2,2-trifluoroethenoxy)phenyl]prop-2-en-1-one
CID 57234047
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
[4-[2-(4-benzhydrylphenyl)ethenyl]phenyl] prop-2-enoate
CID 58203279
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539
[4-(1-fluoroethyl)phenyl] acetate
CID 90646044
1-fluoro-4-[(4-methoxyphenyl)-phenylmethyl]benzene
CID 132919259

Frequently Asked Questions

What is the IUPAC name of 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene?
The IUPAC name of 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene (CID 57246237) is 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene.
What is the SMILES notation for 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene?
The canonical SMILES for 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene is FC(F)=C(F)Oc1ccc(C(c2ccc(OC(F)=C(F)F)cc2)c2ccc(OC(F)=C(F)F)cc2)cc1.
What is the InChIKey of 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene?
The InChIKey is SSWXUJXISICMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F9O3/c26-20(27)23(32)35-16-7-1-13(2-8-16)19(14-3-9-17(10-4-14)36-24(33)21(28)29)15-5-11-18(12-6-15)37-25(34)22(30)31/h1-12,19H.
What are the key properties of 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene?
1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene has a molecular weight of 532.36 g/mol, XLogP of 9.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[4-(1,2,2-trifluoroethenoxy)phenyl]methyl]-4-(1,2,2-trifluoroethenoxy)benzene is sourced from PubChem (CID 57246237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).