2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

C28H25ClF6O — CID 20653858

IUPAC2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(Cl)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H25ClF6O/c1-2-3-16-4-6-17(7-5-16)19-13-25(32)27(26(33)14-19)28(34,35)36-20-9-10-21(23(30)15-20)18-8-11-22(29)24(31)12-18/h8-17H,2-7H2,1H3
InChIKeyVLBIKMCJDQRUQE-UHFFFAOYSA-N
MW526.95 g/mol
LogP9.77
Rot. Bonds7

About 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene

2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (PubChem CID 20653858) has the molecular formula C28H25ClF6O and a molecular weight of 526.95 g/mol. Its IUPAC name is 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.

Molecular Properties

Compound Name2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
PubChem CID20653858
Molecular FormulaC28H25ClF6O
Molecular Weight526.95 g/mol
Exact Mass526.15
IUPAC Name2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene
SMILESCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(Cl)c(F)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C28H25ClF6O/c1-2-3-16-4-6-17(7-5-16)19-13-25(32)27(26(33)14-19)28(34,35)36-20-9-10-21(23(30)15-20)18-8-11-22(29)24(31)12-18/h8-17H,2-7H2,1H3
InChIKeyVLBIKMCJDQRUQE-UHFFFAOYSA-N
XLogP9.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.95
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
The IUPAC name of 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene (CID 20653858) is 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene.
What is the SMILES notation for 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
The canonical SMILES for 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is CCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(Cl)c(F)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
The InChIKey is VLBIKMCJDQRUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF6O/c1-2-3-16-4-6-17(7-5-16)19-13-25(32)27(26(33)14-19)28(34,35)36-20-9-10-21(23(30)15-20)18-8-11-22(29)24(31)12-18/h8-17H,2-7H2,1H3.
What are the key properties of 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene?
2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene has a molecular weight of 526.95 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chloro-3-fluorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-(4-propylcyclohexyl)benzene is sourced from PubChem (CID 20653858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).