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

C10H9BrClF3O — CID 115514016

IUPAC4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene
SMILESFC(F)(F)CCCOc1cc(Br)ccc1Cl
InChIInChI=1S/C10H9BrClF3O/c11-7-2-3-8(12)9(6-7)16-5-1-4-10(13,14)15/h2-3,6H,1,4-5H2
InChIKeyVKIYQELECVBJJW-UHFFFAOYSA-N
MW317.53 g/mol
LogP4.82
Rot. Bonds4

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

4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene (PubChem CID 115514016) has the molecular formula C10H9BrClF3O and a molecular weight of 317.53 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene.

Molecular Properties

Compound Name4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene
PubChem CID115514016
Molecular FormulaC10H9BrClF3O
Molecular Weight317.53 g/mol
Exact Mass315.95
IUPAC Name4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene
SMILESFC(F)(F)CCCOc1cc(Br)ccc1Cl
InChIInChI=1S/C10H9BrClF3O/c11-7-2-3-8(12)9(6-7)16-5-1-4-10(13,14)15/h2-3,6H,1,4-5H2
InChIKeyVKIYQELECVBJJW-UHFFFAOYSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.53
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-2-chlorophenoxy)-N,N-dimethylpropan-1-amine
CID 114525429
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
CID 65092693
1-chloro-4-nitro-2-(4,4,4-trifluorobutoxy)benzene
CID 115519762
1-[4-bromo-2-(4,4,4-trifluorobutoxy)phenyl]ethanone
CID 82972076
5-bromo-1,2-difluoro-3-(4,4,4-trifluorobutoxy)benzene
CID 107098654
4-(bromomethyl)-2-chloro-1-(4,4,4-trifluorobutoxy)benzene
CID 115514421
4-bromo-1-chloro-2-(2-propoxyethoxy)benzene
CID 106452990
6-(5-bromo-2-chlorophenoxy)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711852
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
1-chloro-2-fluoro-4-(4,4,4-trifluorobutoxy)benzene
CID 82727729
3-bromo-4-(4,4,4-trifluorobutoxy)benzaldehyde
CID 115514041
5-(4-bromo-2-chlorophenoxy)-2,2-dimethylpentan-1-amine
CID 65255968

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene?
The IUPAC name of 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene (CID 115514016) is 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene.
What is the SMILES notation for 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene?
The canonical SMILES for 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene is FC(F)(F)CCCOc1cc(Br)ccc1Cl.
What is the InChIKey of 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene?
The InChIKey is VKIYQELECVBJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClF3O/c11-7-2-3-8(12)9(6-7)16-5-1-4-10(13,14)15/h2-3,6H,1,4-5H2.
What are the key properties of 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene?
4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene has a molecular weight of 317.53 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-(4,4,4-trifluorobutoxy)benzene is sourced from PubChem (CID 115514016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).