1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene

C28H30F4O4 — CID 101245599

IUPAC1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene
SMILESFC(F)(COCc1ccccc1)COCc1cccc(COCC(F)(F)COCc2ccccc2)c1
InChIInChI=1S/C28H30F4O4/c29-27(30,19-33-15-23-8-3-1-4-9-23)21-35-17-25-12-7-13-26(14-25)18-36-22-28(31,32)20-34-16-24-10-5-2-6-11-24/h1-14H,15-22H2
InChIKeyNVRQASICAVCCTH-UHFFFAOYSA-N
MW506.54 g/mol
LogP6.42
Rot. Bonds16

About 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene

1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene (PubChem CID 101245599) has the molecular formula C28H30F4O4 and a molecular weight of 506.54 g/mol. Its IUPAC name is 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene.

Molecular Properties

Compound Name1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene
PubChem CID101245599
Molecular FormulaC28H30F4O4
Molecular Weight506.54 g/mol
Exact Mass506.21
IUPAC Name1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene
SMILESFC(F)(COCc1ccccc1)COCc1cccc(COCC(F)(F)COCc2ccccc2)c1
InChIInChI=1S/C28H30F4O4/c29-27(30,19-33-15-23-8-3-1-4-9-23)21-35-17-25-12-7-13-26(14-25)18-36-22-28(31,32)20-34-16-24-10-5-2-6-11-24/h1-14H,15-22H2
InChIKeyNVRQASICAVCCTH-UHFFFAOYSA-N
XLogP6.42
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.54
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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(2,2-difluoro-3-phenylmethoxypropyl) cyclopropanesulfonate
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2,2-difluorobut-3-enoxymethylbenzene
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2-(2,2,2-trifluoroethoxy)ethoxymethylbenzene
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N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanamine
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2-fluoro-2-methyl-3-phenylmethoxypropan-1-ol
CID 10821802
2-(hydroxymethyl)-2-(phenylmethoxymethyl)propane-1,3-diol
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CID 66734377
CID 66734377

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene?
The IUPAC name of 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene (CID 101245599) is 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene.
What is the SMILES notation for 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene?
The canonical SMILES for 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene is FC(F)(COCc1ccccc1)COCc1cccc(COCC(F)(F)COCc2ccccc2)c1.
What is the InChIKey of 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene?
The InChIKey is NVRQASICAVCCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4O4/c29-27(30,19-33-15-23-8-3-1-4-9-23)21-35-17-25-12-7-13-26(14-25)18-36-22-28(31,32)20-34-16-24-10-5-2-6-11-24/h1-14H,15-22H2.
What are the key properties of 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene?
1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene has a molecular weight of 506.54 g/mol, XLogP of 6.42, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(2,2-difluoro-3-phenylmethoxypropoxy)methyl]benzene is sourced from PubChem (CID 101245599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).