1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene

C16H10BrClF6O — CID 89437755

IUPAC1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene
SMILESFC(F)(F)c1ccc(COc2ccc(Cl)cc2CBr)c(C(F)(F)F)c1
InChIInChI=1S/C16H10BrClF6O/c17-7-10-5-12(18)3-4-14(10)25-8-9-1-2-11(15(19,20)21)6-13(9)16(22,23)24/h1-6H,7-8H2
InChIKeyGHTAGPBFQKMVRE-UHFFFAOYSA-N
MW447.60 g/mol
LogP6.85
Rot. Bonds4

About 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene

1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene (PubChem CID 89437755) has the molecular formula C16H10BrClF6O and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene
PubChem CID89437755
Molecular FormulaC16H10BrClF6O
Molecular Weight447.60 g/mol
Exact Mass445.95
IUPAC Name1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene
SMILESFC(F)(F)c1ccc(COc2ccc(Cl)cc2CBr)c(C(F)(F)F)c1
InChIInChI=1S/C16H10BrClF6O/c17-7-10-5-12(18)3-4-14(10)25-8-9-1-2-11(15(19,20)21)6-13(9)16(22,23)24/h1-6H,7-8H2
InChIKeyGHTAGPBFQKMVRE-UHFFFAOYSA-N
XLogP6.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.60
LogP ≤ 56.85
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

1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-fluoro-2-(trifluoromethyl)benzene
CID 89437014
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-4-chloro-2-fluorobenzene
CID 89437045
3-[2-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-5-chlorophenoxy]azetidine
CID 58405063
2-(bromomethyl)-4-chloro-1-[(2,5-dichlorophenyl)methoxy]benzene
CID 65316926
1-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-2,4,5-trifluorobenzene
CID 89437055
2-(bromomethyl)-1-[(5-chloro-2-fluorophenyl)methoxy]-4-fluorobenzene
CID 107698978
2-(bromomethyl)-4-chloro-1-(2,2,2-trifluoroethoxymethoxy)benzene
CID 106705221
4-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)aniline
CID 81117044
2-(bromomethyl)-4-chloro-1-phenylmethoxybenzene;ethane
CID 143249325
2-(bromomethyl)-4-chloro-1-[4-(trifluoromethyl)phenyl]benzene
CID 134619443
2-(bromomethyl)-1-[(2,5-dichlorophenyl)methoxy]-4-methoxybenzene
CID 65317020
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene?
The IUPAC name of 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene (CID 89437755) is 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene.
What is the SMILES notation for 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene?
The canonical SMILES for 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene is FC(F)(F)c1ccc(COc2ccc(Cl)cc2CBr)c(C(F)(F)F)c1.
What is the InChIKey of 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene?
The InChIKey is GHTAGPBFQKMVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrClF6O/c17-7-10-5-12(18)3-4-14(10)25-8-9-1-2-11(15(19,20)21)6-13(9)16(22,23)24/h1-6H,7-8H2.
What are the key properties of 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene?
1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene has a molecular weight of 447.60 g/mol, XLogP of 6.85, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2-(bromomethyl)-4-chlorobenzene is sourced from PubChem (CID 89437755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).