1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene

C28H36ClF3O — CID 158978901

IUPAC1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene
SMILESCOCc1ccc(C2CCC(C3CCC(CCF)CC3)CC2)cc1.Fc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H33FO.C6H3ClF2/c1-24-16-18-4-8-20(9-5-18)22-12-10-21(11-13-22)19-6-2-17(3-7-19)14-15-23;7-5-2-1-4(8)3-6(5)9/h4-5,8-9,17,19,21-22H,2-3,6-7,10-16H2,1H3;1-3H
InChIKeyJOSZANPMHNHMBP-UHFFFAOYSA-N
MW481.04 g/mol
LogP8.89
Rot. Bonds6

About 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene

1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene (PubChem CID 158978901) has the molecular formula C28H36ClF3O and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene.

Molecular Properties

Compound Name1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene
PubChem CID158978901
Molecular FormulaC28H36ClF3O
Molecular Weight481.04 g/mol
Exact Mass480.24
IUPAC Name1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene
SMILESCOCc1ccc(C2CCC(C3CCC(CCF)CC3)CC2)cc1.Fc1ccc(Cl)c(F)c1
InChIInChI=1S/C22H33FO.C6H3ClF2/c1-24-16-18-4-8-20(9-5-18)22-12-10-21(11-13-22)19-6-2-17(3-7-19)14-15-23;7-5-2-1-4(8)3-6(5)9/h4-5,8-9,17,19,21-22H,2-3,6-7,10-16H2,1H3;1-3H
InChIKeyJOSZANPMHNHMBP-UHFFFAOYSA-N
XLogP8.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.04
LogP ≤ 58.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-(difluoromethoxy)-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-propylbenzene
CID 160926873
1-chloro-2-fluoro-4-(4-fluorophenyl)benzene;1-(2-fluoroethyl)-4-(4-propylcyclohexyl)cyclohexane
CID 158500295
1-[4-[2-[4-(6-fluorohex-3-enyl)cyclohexyl]ethyl]cyclohexyl]-4-(methoxymethyl)benzene
CID 67590685
1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
3-[2-[4-[4-(4-chloro-3-fluorophenyl)cyclohexyl]cyclohexyl]ethyl]dioxirane
CID 139724798
1-[4-(7-fluorohept-3-enyl)cyclohexyl]-4-(methoxymethyl)benzene
CID 67590712
1-chloro-4-[2,2-difluoro-2-[4-[4-[4-(methoxymethyl)cyclohexyl]phenyl]cyclohexyl]ethyl]-2-fluorobenzene
CID 18344076
4-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-1-chloro-2-fluorobenzene
CID 139724795
1,3-difluorobenzene;1-[4-(2-fluoroethyl)cyclohexyl]-4-propylbenzene
CID 160914684
1,3-difluoro-5-[4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 163936290
1-chloro-4-[4-[3-(4-ethylcyclohexyl)propyl]cyclohexyl]-2-fluorobenzene
CID 139725228
1-chloro-2-fluoro-4-[2-[4-[4-[(E)-3-methoxyprop-1-enyl]cyclohexyl]cyclohexyl]ethyl]benzene
CID 19097896

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene?
The IUPAC name of 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene (CID 158978901) is 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene.
What is the SMILES notation for 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene?
The canonical SMILES for 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene is COCc1ccc(C2CCC(C3CCC(CCF)CC3)CC2)cc1.Fc1ccc(Cl)c(F)c1.
What is the InChIKey of 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene?
The InChIKey is JOSZANPMHNHMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FO.C6H3ClF2/c1-24-16-18-4-8-20(9-5-18)22-12-10-21(11-13-22)19-6-2-17(3-7-19)14-15-23;7-5-2-1-4(8)3-6(5)9/h4-5,8-9,17,19,21-22H,2-3,6-7,10-16H2,1H3;1-3H.
What are the key properties of 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene?
1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene has a molecular weight of 481.04 g/mol, XLogP of 8.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2,4-difluorobenzene;1-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]-4-(methoxymethyl)benzene is sourced from PubChem (CID 158978901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).