4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene

C11H11BrF4O — CID 102747039

IUPAC4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
SMILESFc1ccc(OCCCCBr)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF4O/c12-5-1-2-6-17-8-3-4-10(13)9(7-8)11(14,15)16/h3-4,7H,1-2,5-6H2
InChIKeyLGTNDGWDWSUACT-UHFFFAOYSA-N
MW315.10 g/mol
LogP4.40
Rot. Bonds5

About 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene

4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene (PubChem CID 102747039) has the molecular formula C11H11BrF4O and a molecular weight of 315.10 g/mol. Its IUPAC name is 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
PubChem CID102747039
Molecular FormulaC11H11BrF4O
Molecular Weight315.10 g/mol
Exact Mass313.99
IUPAC Name4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene
SMILESFc1ccc(OCCCCBr)cc1C(F)(F)F
InChIInChI=1S/C11H11BrF4O/c12-5-1-2-6-17-8-3-4-10(13)9(7-8)11(14,15)16/h3-4,7H,1-2,5-6H2
InChIKeyLGTNDGWDWSUACT-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.10
LogP ≤ 54.40
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

5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentanethioamide
CID 102747160
5-[4-fluoro-3-(trifluoromethyl)phenoxy]pentane-1-sulfonamide
CID 102747732
6-[4-fluoro-3-(trifluoromethyl)phenoxy]-2,2-dimethylhexanenitrile
CID 106710554
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-propan-2-ylpropan-1-amine
CID 102747179
4-(3-bromo-2-methylpropoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 102747048
2,2,2-trifluoro-N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]ethanamine
CID 102747534
4-[4-fluoro-3-(trifluoromethyl)phenoxy]butanimidamide
CID 102747213
4-(2-bromoethoxy)-2-(trifluoromethyl)aniline
CID 168997372
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
2-ethoxy-N-[2-[4-fluoro-3-(trifluoromethyl)phenoxy]ethyl]ethanamine
CID 102747527
4-(5-aminopentoxy)-2-(trifluoromethyl)aniline
CID 164576758

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene?
The IUPAC name of 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene (CID 102747039) is 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene is Fc1ccc(OCCCCBr)cc1C(F)(F)F.
What is the InChIKey of 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene?
The InChIKey is LGTNDGWDWSUACT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF4O/c12-5-1-2-6-17-8-3-4-10(13)9(7-8)11(14,15)16/h3-4,7H,1-2,5-6H2.
What are the key properties of 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene?
4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene has a molecular weight of 315.10 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromobutoxy)-1-fluoro-2-(trifluoromethyl)benzene is sourced from PubChem (CID 102747039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).