2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene

C29H27ClF6O — CID 20653877

IUPAC2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene
SMILESFCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(Cl)cc4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C29H27ClF6O/c30-22-10-8-20(9-11-22)24-13-12-23(17-25(24)32)37-29(35,36)28-26(33)15-21(16-27(28)34)19-6-4-18(5-7-19)3-1-2-14-31/h8-13,15-19H,1-7,14H2
InChIKeyPBGSFFJJNPJCPS-UHFFFAOYSA-N
MW540.98 g/mol
LogP9.97
Rot. Bonds9

About 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene

2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene (PubChem CID 20653877) has the molecular formula C29H27ClF6O and a molecular weight of 540.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene
PubChem CID20653877
Molecular FormulaC29H27ClF6O
Molecular Weight540.98 g/mol
Exact Mass540.17
IUPAC Name2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene
SMILESFCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(Cl)cc4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C29H27ClF6O/c30-22-10-8-20(9-11-22)24-13-12-23(17-25(24)32)37-29(35,36)28-26(33)15-21(16-27(28)34)19-6-4-18(5-7-19)3-1-2-14-31/h8-13,15-19H,1-7,14H2
InChIKeyPBGSFFJJNPJCPS-UHFFFAOYSA-N
XLogP9.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.98
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene?
The IUPAC name of 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene (CID 20653877) is 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene is FCCCCC1CCC(c2cc(F)c(C(F)(F)Oc3ccc(-c4ccc(Cl)cc4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene?
The InChIKey is PBGSFFJJNPJCPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF6O/c30-22-10-8-20(9-11-22)24-13-12-23(17-25(24)32)37-29(35,36)28-26(33)15-21(16-27(28)34)19-6-4-18(5-7-19)3-1-2-14-31/h8-13,15-19H,1-7,14H2.
What are the key properties of 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene?
2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene has a molecular weight of 540.98 g/mol, XLogP of 9.97, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-3-fluorophenoxy]-difluoromethyl]-1,3-difluoro-5-[4-(4-fluorobutyl)cyclohexyl]benzene is sourced from PubChem (CID 20653877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).