3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene

C22H18F4O — CID 143115028

IUPAC3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene
SMILESCCOc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)c(C(F)F)c1F
InChIInChI=1S/C22H18F4O/c1-3-27-19-11-10-17(20(21(19)24)22(25)26)15-8-9-16(18(23)12-15)14-6-4-13(2)5-7-14/h4-12,22H,3H2,1-2H3
InChIKeyCDZQHARYEVIODI-UHFFFAOYSA-N
MW374.38 g/mol
LogP6.94
Rot. Bonds5

About 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene

3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene (PubChem CID 143115028) has the molecular formula C22H18F4O and a molecular weight of 374.38 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene.

Molecular Properties

Compound Name3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene
PubChem CID143115028
Molecular FormulaC22H18F4O
Molecular Weight374.38 g/mol
Exact Mass374.13
IUPAC Name3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene
SMILESCCOc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)c(C(F)F)c1F
InChIInChI=1S/C22H18F4O/c1-3-27-19-11-10-17(20(21(19)24)22(25)26)15-8-9-16(18(23)12-15)14-6-4-13(2)5-7-14/h4-12,22H,3H2,1-2H3
InChIKeyCDZQHARYEVIODI-UHFFFAOYSA-N
XLogP6.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.38
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene?
The IUPAC name of 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene (CID 143115028) is 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene.
What is the SMILES notation for 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene?
The canonical SMILES for 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene is CCOc1ccc(-c2ccc(-c3ccc(C)cc3)c(F)c2)c(C(F)F)c1F.
What is the InChIKey of 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene?
The InChIKey is CDZQHARYEVIODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4O/c1-3-27-19-11-10-17(20(21(19)24)22(25)26)15-8-9-16(18(23)12-15)14-6-4-13(2)5-7-14/h4-12,22H,3H2,1-2H3.
What are the key properties of 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene?
3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene has a molecular weight of 374.38 g/mol, XLogP of 6.94, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-ethoxy-2-fluoro-4-[3-fluoro-4-(4-methylphenyl)phenyl]benzene is sourced from PubChem (CID 143115028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).