2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene

C29H20F8O — CID 134241603

IUPAC2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C29H20F8O/c1-2-3-17-4-6-18(7-5-17)19-8-13-23(24(30)14-19)20-15-25(31)27(26(32)16-20)29(36,37)38-22-11-9-21(10-12-22)28(33,34)35/h4-16H,2-3H2,1H3
InChIKeyIXMGJYOGIZBTPB-UHFFFAOYSA-N
MW536.46 g/mol
LogP9.54
Rot. Bonds7

About 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene

2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene (PubChem CID 134241603) has the molecular formula C29H20F8O and a molecular weight of 536.46 g/mol. Its IUPAC name is 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene.

Molecular Properties

Compound Name2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
PubChem CID134241603
Molecular FormulaC29H20F8O
Molecular Weight536.46 g/mol
Exact Mass536.14
IUPAC Name2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene
SMILESCCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C29H20F8O/c1-2-3-17-4-6-18(7-5-17)19-8-13-23(24(30)14-19)20-15-25(31)27(26(32)16-20)29(36,37)38-22-11-9-21(10-12-22)28(33,34)35/h4-16H,2-3H2,1H3
InChIKeyIXMGJYOGIZBTPB-UHFFFAOYSA-N
XLogP9.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.46
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
The IUPAC name of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene (CID 134241603) is 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene.
What is the SMILES notation for 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
The canonical SMILES for 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene is CCCc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc(C(F)(F)F)cc4)c(F)c3)c(F)c2)cc1.
What is the InChIKey of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
The InChIKey is IXMGJYOGIZBTPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F8O/c1-2-3-17-4-6-18(7-5-17)19-8-13-23(24(30)14-19)20-15-25(31)27(26(32)16-20)29(36,37)38-22-11-9-21(10-12-22)28(33,34)35/h4-16H,2-3H2,1H3.
What are the key properties of 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene?
2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene has a molecular weight of 536.46 g/mol, XLogP of 9.54, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-[4-(trifluoromethyl)phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene is sourced from PubChem (CID 134241603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).