1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene

C11H10BrCl2F3O — CID 115514411

IUPAC1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene
SMILESFC(F)(F)CCCOc1c(Cl)cc(Cl)cc1CBr
InChIInChI=1S/C11H10BrCl2F3O/c12-6-7-4-8(13)5-9(14)10(7)18-3-1-2-11(15,16)17/h4-5H,1-3,6H2
InChIKeyUCDNETZYAPTXAT-UHFFFAOYSA-N
MW366.00 g/mol
LogP5.61
Rot. Bonds5

About 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene

1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene (PubChem CID 115514411) has the molecular formula C11H10BrCl2F3O and a molecular weight of 366.00 g/mol. Its IUPAC name is 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene
PubChem CID115514411
Molecular FormulaC11H10BrCl2F3O
Molecular Weight366.00 g/mol
Exact Mass363.92
IUPAC Name1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene
SMILESFC(F)(F)CCCOc1c(Cl)cc(Cl)cc1CBr
InChIInChI=1S/C11H10BrCl2F3O/c12-6-7-4-8(13)5-9(14)10(7)18-3-1-2-11(15,16)17/h4-5H,1-3,6H2
InChIKeyUCDNETZYAPTXAT-UHFFFAOYSA-N
XLogP5.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.00
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[3,5-dichloro-2-(4,4,4-trifluorobutoxy)phenyl]methyl]propan-2-amine
CID 115513158
1-(bromomethyl)-3,5-dichloro-2-(2-phenylethoxy)benzene
CID 43516371
N-[[3,5-dichloro-2-(3,3,3-trifluoropropoxy)phenyl]methyl]ethanamine
CID 64552689
2-[2-(bromomethyl)-4,6-dichlorophenoxy]acetonitrile
CID 22241513
2-[2-[2-(bromomethyl)-4,6-dichlorophenoxy]ethyl]pyridine
CID 60891469
1-(bromomethyl)-3-methyl-2-(4,4,4-trifluorobutoxy)benzene
CID 112614188
[3,5-dichloro-2-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methanol
CID 61490364
1-(bromomethyl)-3,5-dichloro-2-(2,4-dimethylpentoxy)benzene
CID 114200333
4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514421
1-(bromomethyl)-3,5-dichloro-2-(cyclobutylmethoxy)benzene
CID 65458771
[3-chloro-2-(4,4,4-trifluorobutoxy)phenyl]methanamine
CID 112607694
1-(bromomethyl)-3,5-dichloro-2-[(4-ethylphenyl)methoxy]benzene
CID 63535878

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene (CID 115514411) is 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene is FC(F)(F)CCCOc1c(Cl)cc(Cl)cc1CBr.
What is the InChIKey of 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is UCDNETZYAPTXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrCl2F3O/c12-6-7-4-8(13)5-9(14)10(7)18-3-1-2-11(15,16)17/h4-5H,1-3,6H2.
What are the key properties of 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene?
1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 366.00 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 115514411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).