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

C21H27ClF4O — CID 20654103

IUPAC2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene
SMILESCOCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C21H27ClF4O/c1-27-12-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(23)20(19(24)11-17)21(22,25)26/h10-11,13-16H,2-9,12H2,1H3
InChIKeyVIVPVWUFICEQKU-UHFFFAOYSA-N
MW406.89 g/mol
LogP6.98
Rot. Bonds5

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

2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene (PubChem CID 20654103) has the molecular formula C21H27ClF4O and a molecular weight of 406.89 g/mol. Its IUPAC name is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene.

Molecular Properties

Compound Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene
PubChem CID20654103
Molecular FormulaC21H27ClF4O
Molecular Weight406.89 g/mol
Exact Mass406.17
IUPAC Name2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene
SMILESCOCC1CCC(C2CCC(c3cc(F)c(C(F)(F)Cl)c(F)c3)CC2)CC1
InChIInChI=1S/C21H27ClF4O/c1-27-12-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(23)20(19(24)11-17)21(22,25)26/h10-11,13-16H,2-9,12H2,1H3
InChIKeyVIVPVWUFICEQKU-UHFFFAOYSA-N
XLogP6.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 56.98
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

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
1,2-Difluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]benzene
CID 15034865
1-Chloro-3-fluoro-5-(4-propoxycyclohexyl)-2-(trifluoromethyl)benzene
CID 15538324
2,3-Difluoro-1-[4-(4-methoxycyclohexyl)cyclohexyl]-4-methylbenzene
CID 15540218
trans-4-Methoxymethyl(p-trifluoromethylphenyl)cyclohexane
CID 15702001
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
2,3-Difluoro-1-[4-[4-(methoxymethyl)cyclohexyl]butyl]-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 17776570

Frequently Asked Questions

What is the IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene?
The IUPAC name of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene (CID 20654103) is 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene.
What is the SMILES notation for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene?
The canonical SMILES for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene is COCC1CCC(C2CCC(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]cyclohexyl]benzene?
The InChIKey is VIVPVWUFICEQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClF4O/c1-27-12-13-2-4-14(5-3-13)15-6-8-16(9-7-15)17-10-18(23)20(19(24)11-17)21(22,25)26/h10-11,13-16H,2-9,12H2,1H3.
What are the key properties of 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene?
2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene has a molecular weight of 406.89 g/mol, XLogP of 6.98, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[chloro(difluoro)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]cyclohexyl]benzene is sourced from PubChem (CID 20654103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).