4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene

C11H11BrClF3O — CID 115514421

IUPAC4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene
SMILESFC(F)(F)CCCOc1ccc(CBr)cc1Cl
InChIInChI=1S/C11H11BrClF3O/c12-7-8-2-3-10(9(13)6-8)17-5-1-4-11(14,15)16/h2-3,6H,1,4-5,7H2
InChIKeyMPOJFDKNMYUGQI-UHFFFAOYSA-N
MW331.56 g/mol
LogP4.96
Rot. Bonds5

About 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene

4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene (PubChem CID 115514421) has the molecular formula C11H11BrClF3O and a molecular weight of 331.56 g/mol. Its IUPAC name is 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene
PubChem CID115514421
Molecular FormulaC11H11BrClF3O
Molecular Weight331.56 g/mol
Exact Mass329.96
IUPAC Name4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene
SMILESFC(F)(F)CCCOc1ccc(CBr)cc1Cl
InChIInChI=1S/C11H11BrClF3O/c12-7-8-2-3-10(9(13)6-8)17-5-1-4-11(14,15)16/h2-3,6H,1,4-5,7H2
InChIKeyMPOJFDKNMYUGQI-UHFFFAOYSA-N
XLogP4.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.56
LogP ≤ 54.96
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

4-(bromomethyl)-2-chloro-1-(3-phenylpropoxy)benzene
CID 63535725
4-(bromomethyl)-2-fluoro-1-(3,3,3-trifluoropropoxy)benzene
CID 107691579
4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene
CID 115514016
1-[3-chloro-4-(3,3,3-trifluoropropoxy)phenyl]propan-2-amine
CID 64564905
4-(bromomethyl)-2-chloro-1-(2-phenylsulfanylethoxy)benzene
CID 79221926
1-[3-chloro-4-(4,4,4-trifluorobutoxy)phenyl]-N-ethylethanamine
CID 82790108
2-(4-benzyl-2-chlorophenoxy)ethyl-(4,4,4-trifluorobutyl)carbamic acid
CID 67786358
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
4-(bromomethyl)-2-fluoro-1-[3-(2,2,2-trifluoroethoxy)propoxy]benzene
CID 107691649
2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 107692637
4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
CID 63320546
1-(bromomethyl)-3,5-dichloro-2-(4,4,4-trifluorobutoxy)benzene
CID 115514411

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene (CID 115514421) is 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene is FC(F)(F)CCCOc1ccc(CBr)cc1Cl.
What is the InChIKey of 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is MPOJFDKNMYUGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrClF3O/c12-7-8-2-3-10(9(13)6-8)17-5-1-4-11(14,15)16/h2-3,6H,1,4-5,7H2.
What are the key properties of 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene?
4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 331.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 115514421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).