2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene

C24H25ClF6O — CID 18344230

IUPAC2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene
SMILESCOCCc1ccc(C2CCC(C(F)(F)Cc3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)cc1
InChIInChI=1S/C24H25ClF6O/c1-32-11-10-15-2-4-17(5-3-15)18-6-8-19(9-7-18)23(28,29)14-16-12-20(26)22(21(27)13-16)24(25,30)31/h2-5,12-13,18-19H,6-11,14H2,1H3
InChIKeyIILFZGVZJLPYPX-UHFFFAOYSA-N
MW478.90 g/mol
LogP7.59
Rot. Bonds8

About 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene

2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene (PubChem CID 18344230) has the molecular formula C24H25ClF6O and a molecular weight of 478.90 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene
PubChem CID18344230
Molecular FormulaC24H25ClF6O
Molecular Weight478.90 g/mol
Exact Mass478.15
IUPAC Name2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene
SMILESCOCCc1ccc(C2CCC(C(F)(F)Cc3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)cc1
InChIInChI=1S/C24H25ClF6O/c1-32-11-10-15-2-4-17(5-3-15)18-6-8-19(9-7-18)23(28,29)14-16-12-20(26)22(21(27)13-16)24(25,30)31/h2-5,12-13,18-19H,6-11,14H2,1H3
InChIKeyIILFZGVZJLPYPX-UHFFFAOYSA-N
XLogP7.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.90
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,4-Difluoro-4'-(2-methoxy-ethyl)-biphenyl
CID 53964401
2-(2-methoxyethyl)-3-phenyl-1-[4-(trifluoromethyl)phenyl]-1H-indene
CID 11292337
4-[3,3-Difluoro-2-(4-phenylphenyl)prop-2-enyl]oxane
CID 162406127
1-methyl-4-[(2R)-1,1,2-trifluoro-2-[(1S)-1,2,2-trifluoro-2-(4-methylphenyl)ethoxy]ethyl]benzene
CID 23236602
1-methyl-4-[(2R)-1,1,2-trifluoro-2-[(1R)-1,2,2-trifluoro-2-(4-methylphenyl)ethoxy]ethyl]benzene
CID 23236603
1,2-Difluoro-4-[4-[4-(trifluoromethoxymethyl)cyclohexyl]cyclohexyl]benzene
CID 10926907
1,2-Difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene
CID 15034865
1-(2-Chloro-1,1,2,2-tetrafluoroethyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 15131859
2-fluoro-1-[(E)-4-[3-fluoro-4-(trifluoromethyl)phenyl]pent-3-enyl]-4-[4-(methoxymethyl)cyclohexyl]benzene
CID 17762712
1-[4-(methoxymethyl)cyclohexyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]benzene
CID 17762742
1,3-difluoro-5-[(E)-1-[4-[4-(propoxymethyl)cyclohexyl]phenyl]prop-1-en-2-yl]-2-(trifluoromethyl)benzene
CID 17762751
2-Fluoro-1-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]-4-[2-[4-(methoxymethyl)cyclohexyl]ethyl]benzene
CID 17776568

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene (CID 18344230) is 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene is COCCc1ccc(C2CCC(C(F)(F)Cc3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)cc1.
What is the InChIKey of 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene?
The InChIKey is IILFZGVZJLPYPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF6O/c1-32-11-10-15-2-4-17(5-3-15)18-6-8-19(9-7-18)23(28,29)14-16-12-20(26)22(21(27)13-16)24(25,30)31/h2-5,12-13,18-19H,6-11,14H2,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene?
2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene has a molecular weight of 478.90 g/mol, XLogP of 7.59, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-5-[2,2-difluoro-2-[4-[4-(2-methoxyethyl)phenyl]cyclohexyl]ethyl]-1,3-difluorobenzene is sourced from PubChem (CID 18344230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).