2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene

C32H35ClF6O — CID 158917041

IUPAC2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C2CCC(CCF)CC2)cc1.Fc1ccc(-c2cc(F)c(OC(F)(F)Cl)c(F)c2)cc1
InChIInChI=1S/C19H29F.C13H6ClF5O/c1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-15-20;14-13(18,19)20-12-10(16)5-8(6-11(12)17)7-1-3-9(15)4-2-7/h6-7,10-11,17,19H,2-5,8-9,12-15H2,1H3;1-6H
InChIKeyJHIWISILTWQTFH-UHFFFAOYSA-N
MW585.07 g/mol
LogP10.99
Rot. Bonds10

About 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene

2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene (PubChem CID 158917041) has the molecular formula C32H35ClF6O and a molecular weight of 585.07 g/mol. Its IUPAC name is 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene
PubChem CID158917041
Molecular FormulaC32H35ClF6O
Molecular Weight585.07 g/mol
Exact Mass584.23
IUPAC Name2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene
SMILESCCCCCc1ccc(C2CCC(CCF)CC2)cc1.Fc1ccc(-c2cc(F)c(OC(F)(F)Cl)c(F)c2)cc1
InChIInChI=1S/C19H29F.C13H6ClF5O/c1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-15-20;14-13(18,19)20-12-10(16)5-8(6-11(12)17)7-1-3-9(15)4-2-7/h6-7,10-11,17,19H,2-5,8-9,12-15H2,1H3;1-6H
InChIKeyJHIWISILTWQTFH-UHFFFAOYSA-N
XLogP10.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.07
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1,3-difluoro-5-[4-[2-[4-(4-pentylphenyl)cyclohexyl]ethyl]phenyl]benzene
CID 54054903
2-[chloro(difluoro)methoxy]-1,3,5-trifluorobenzene;2-[4-(2-fluoroethyl)cyclohexyl]-5-pentylpyridine
CID 160842842
1,3-difluoro-5-[4-(4-pentylcyclohexyl)phenyl]-2-(trifluoromethoxy)benzene
CID 175686006
1-pentyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15606766
2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,3-difluoro-5-[4-(4-propylcyclohexyl)phenyl]benzene;ethane
CID 144714438
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-nonyl-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 20539381
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene?
The IUPAC name of 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene (CID 158917041) is 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene.
What is the SMILES notation for 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene?
The canonical SMILES for 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene is CCCCCc1ccc(C2CCC(CCF)CC2)cc1.Fc1ccc(-c2cc(F)c(OC(F)(F)Cl)c(F)c2)cc1.
What is the InChIKey of 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene?
The InChIKey is JHIWISILTWQTFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F.C13H6ClF5O/c1-2-3-4-5-16-6-10-18(11-7-16)19-12-8-17(9-13-19)14-15-20;14-13(18,19)20-12-10(16)5-8(6-11(12)17)7-1-3-9(15)4-2-7/h6-7,10-11,17,19H,2-5,8-9,12-15H2,1H3;1-6H.
What are the key properties of 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene?
2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene has a molecular weight of 585.07 g/mol, XLogP of 10.99, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methoxy]-1,3-difluoro-5-(4-fluorophenyl)benzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-pentylbenzene is sourced from PubChem (CID 158917041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).