2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene

C22H29ClF4O2 — CID 20654105

IUPAC2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene
SMILESCOCC1CCC(COC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29ClF4O2/c1-28-12-14-2-4-15(5-3-14)13-29-18-8-6-16(7-9-18)17-10-19(24)21(20(25)11-17)22(23,26)27/h10-11,14-16,18H,2-9,12-13H2,1H3
InChIKeyFODRIXHEQPEEJI-UHFFFAOYSA-N
MW436.92 g/mol
LogP6.75
Rot. Bonds7

About 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene (PubChem CID 20654105) has the molecular formula C22H29ClF4O2 and a molecular weight of 436.92 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene
PubChem CID20654105
Molecular FormulaC22H29ClF4O2
Molecular Weight436.92 g/mol
Exact Mass436.18
IUPAC Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene
SMILESCOCC1CCC(COC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C22H29ClF4O2/c1-28-12-14-2-4-15(5-3-14)13-29-18-8-6-16(7-9-18)17-10-19(24)21(20(25)11-17)22(23,26)27/h10-11,14-16,18H,2-9,12-13H2,1H3
InChIKeyFODRIXHEQPEEJI-UHFFFAOYSA-N
XLogP6.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

FP5OcHPa
CID 23391108
FP3OcHPa
CID 23391109
FP4OcHPa
CID 23391127
FP2OcHPa
CID 23391131
4-(3,4-Difluorophenyl)-4'-(trifluoromethoxy)-1,1'-bi[cyclohexane]
CID 11122013
1,2-Difluoro-4-[4-[4-(trifluoromethoxymethyl)cyclohexyl]cyclohexyl]benzene
CID 10926907
1-Methyl-4-[4-[4-(trifluoromethoxy)cyclohexyl]cyclohexyl]benzene
CID 15002107
1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
CID 15538324
2,3-Difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene
CID 15540218
2-fluoro-1-[(E)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pent-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene
CID 17762712
1,3-difluoro-5-[(E)-1-[4-[4-(propoxymethyl)cyclohexyl]phenyl]prop-1-en-2-yl]-2-(trifluoromethyl)benzene
CID 17762751
1-[2-[4-(4-Ethoxycyclohexyl)cyclohexyl]-2,2-difluoroethyl]-3-fluorobenzene
CID 18343968

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene (CID 20654105) is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene is COCC1CCC(COC2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene?
The InChIKey is FODRIXHEQPEEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClF4O2/c1-28-12-14-2-4-15(5-3-14)13-29-18-8-6-16(7-9-18)17-10-19(24)21(20(25)11-17)22(23,26)27/h10-11,14-16,18H,2-9,12-13H2,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene?
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene has a molecular weight of 436.92 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[[4-(methoxymethyl)cyclohexyl]methoxy]cyclohexyl]benzene is sourced from PubChem (CID 20654105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).