1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene

C22H22Br2Cl2F4O3 — CID 19899568

IUPAC1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene
SMILESCC(C)(COCC(C)(C)c1ccc(OC(F)(F)Br)c(Cl)c1)c1ccc(OC(F)(F)Br)c(Cl)c1
InChIInChI=1S/C22H22Br2Cl2F4O3/c1-19(2,13-5-7-17(15(25)9-13)32-21(23,27)28)11-31-12-20(3,4)14-6-8-18(16(26)10-14)33-22(24,29)30/h5-10H,11-12H2,1-4H3
InChIKeyZZBIALTUFRTOJN-UHFFFAOYSA-N
MW641.12 g/mol
LogP8.91
Rot. Bonds10

About 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene

1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene (PubChem CID 19899568) has the molecular formula C22H22Br2Cl2F4O3 and a molecular weight of 641.12 g/mol. Its IUPAC name is 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene.

Molecular Properties

Compound Name1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene
PubChem CID19899568
Molecular FormulaC22H22Br2Cl2F4O3
Molecular Weight641.12 g/mol
Exact Mass637.92
IUPAC Name1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene
SMILESCC(C)(COCC(C)(C)c1ccc(OC(F)(F)Br)c(Cl)c1)c1ccc(OC(F)(F)Br)c(Cl)c1
InChIInChI=1S/C22H22Br2Cl2F4O3/c1-19(2,13-5-7-17(15(25)9-13)32-21(23,27)28)11-31-12-20(3,4)14-6-8-18(16(26)10-14)33-22(24,29)30/h5-10H,11-12H2,1-4H3
InChIKeyZZBIALTUFRTOJN-UHFFFAOYSA-N
XLogP8.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.12
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-Chloro-4-[2-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]propan-2-yl]phenoxy]-3,3-dimethylbutan-2-one
CID 3089111
2-Chloro-1-[[3-(difluoromethyl)phenyl]methoxy]-4-(trifluoromethyl)benzene
CID 155146174
3-Chloro-4-ethoxyneophyl 3-phenoxybenzyl ether
CID 3067183
Benzene, 4-((2-(3-chloro-4-ethoxyphenyl)-2-methylpropoxy)methyl)-1-fluoro-2-phenoxy-
CID 3068497
4-Tert-butyl-2-chloro-1-(2-chloroethoxy)benzene
CID 220308
1,1'-Biphenyl, 3-chloro-4-methoxy-
CID 609092
3-Chloro-4,4'-dimethoxybiphenyl
CID 58270167
1-[3-(4-Tert-butylphenoxy)-3,3-difluoroprop-1-en-2-yl]-3,5-dichlorobenzene
CID 164523736
(R)-3-(3-chloro-4-methoxyphenyl)-3-fluorooctan-1-ol
CID 138375723
1-Chloro-4-[4,4,4-trifluoro-2-(4-methoxyphenyl)butan-2-yl]benzene
CID 177851843
2-Chloro-1-methoxy-4-[3,3,3-trifluoro-1-(4-methylphenyl)propyl]benzene
CID 177851845
3,4'-Dichloro-4-methoxy-1,1'-biphenyl
CID 71375177

Frequently Asked Questions

What is the IUPAC name of 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene?
The IUPAC name of 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene (CID 19899568) is 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene.
What is the SMILES notation for 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene?
The canonical SMILES for 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene is CC(C)(COCC(C)(C)c1ccc(OC(F)(F)Br)c(Cl)c1)c1ccc(OC(F)(F)Br)c(Cl)c1.
What is the InChIKey of 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene?
The InChIKey is ZZBIALTUFRTOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2Cl2F4O3/c1-19(2,13-5-7-17(15(25)9-13)32-21(23,27)28)11-31-12-20(3,4)14-6-8-18(16(26)10-14)33-22(24,29)30/h5-10H,11-12H2,1-4H3.
What are the key properties of 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene?
1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene has a molecular weight of 641.12 g/mol, XLogP of 8.91, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(difluoro)methoxy]-4-[1-[2-[4-[bromo(difluoro)methoxy]-3-chlorophenyl]-2-methylpropoxy]-2-methylpropan-2-yl]-2-chlorobenzene is sourced from PubChem (CID 19899568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).