2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene

C22H14ClF7O — CID 20653857

IUPAC2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene
SMILESCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(-c3ccc(Cl)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C22H14ClF7O/c1-2-3-11-6-18(27)21(19(28)7-11)22(29,30)31-13-9-16(25)20(17(26)10-13)12-4-5-14(23)15(24)8-12/h4-10H,2-3H2,1H3
InChIKeyFTEAGODPUNXOLA-UHFFFAOYSA-N
MW462.79 g/mol
LogP7.78
Rot. Bonds6

About 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene

2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene (PubChem CID 20653857) has the molecular formula C22H14ClF7O and a molecular weight of 462.79 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene
PubChem CID20653857
Molecular FormulaC22H14ClF7O
Molecular Weight462.79 g/mol
Exact Mass462.06
IUPAC Name2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene
SMILESCCCc1cc(F)c(C(F)(F)Oc2cc(F)c(-c3ccc(Cl)c(F)c3)c(F)c2)c(F)c1
InChIInChI=1S/C22H14ClF7O/c1-2-3-11-6-18(27)21(19(28)7-11)22(29,30)31-13-9-16(25)20(17(26)10-13)12-4-5-14(23)15(24)8-12/h4-10H,2-3H2,1H3
InChIKeyFTEAGODPUNXOLA-UHFFFAOYSA-N
XLogP7.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.79
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene?
The IUPAC name of 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene (CID 20653857) is 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene.
What is the SMILES notation for 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene?
The canonical SMILES for 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene is CCCc1cc(F)c(C(F)(F)Oc2cc(F)c(-c3ccc(Cl)c(F)c3)c(F)c2)c(F)c1.
What is the InChIKey of 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene?
The InChIKey is FTEAGODPUNXOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF7O/c1-2-3-11-6-18(27)21(19(28)7-11)22(29,30)31-13-9-16(25)20(17(26)10-13)12-4-5-14(23)15(24)8-12/h4-10H,2-3H2,1H3.
What are the key properties of 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene?
2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene has a molecular weight of 462.79 g/mol, XLogP of 7.78, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenyl)-5-[(2,6-difluoro-4-propylphenyl)-difluoromethoxy]-1,3-difluorobenzene is sourced from PubChem (CID 20653857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).