1-bromo-2-(butoxymethyl)-4-fluorobenzene

C11H14BrFO — CID 91730105

IUPAC1-bromo-2-(butoxymethyl)-4-fluorobenzene
SMILESCCCCOCc1cc(F)ccc1Br
InChIInChI=1S/C11H14BrFO/c1-2-3-6-14-8-9-7-10(13)4-5-11(9)12/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDHULEFKNXCFIAJ-UHFFFAOYSA-N
MW261.13 g/mol
LogP3.90
Rot. Bonds5

About 1-bromo-2-(butoxymethyl)-4-fluorobenzene

1-bromo-2-(butoxymethyl)-4-fluorobenzene (PubChem CID 91730105) has the molecular formula C11H14BrFO and a molecular weight of 261.13 g/mol. Its IUPAC name is 1-bromo-2-(butoxymethyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-bromo-2-(butoxymethyl)-4-fluorobenzene
PubChem CID91730105
Molecular FormulaC11H14BrFO
Molecular Weight261.13 g/mol
Exact Mass260.02
IUPAC Name1-bromo-2-(butoxymethyl)-4-fluorobenzene
SMILESCCCCOCc1cc(F)ccc1Br
InChIInChI=1S/C11H14BrFO/c1-2-3-6-14-8-9-7-10(13)4-5-11(9)12/h4-5,7H,2-3,6,8H2,1H3
InChIKeyDHULEFKNXCFIAJ-UHFFFAOYSA-N
XLogP3.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.13
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2-Bromo-4-fluorophenyl)methanol
CID 2773347
Benzene, ((2-bromoethoxy)methyl)-
CID 73833
1-Bromo-3-(dimethoxymethyl)benzene
CID 105395
1-Bromo-4-(dimethoxymethyl)benzene
CID 688342
Benzyl 3-Bromopropyl Ether
CID 2776064
Benzyl 6-Bromohexyl Ether
CID 2784764
1-Bromo-2-(diethoxymethyl)benzene
CID 3482778
((4-Bromobutoxy)methyl)benzene
CID 4422181
1-Bromo-4-(1-methoxyethyl)benzene
CID 10965890
1-Bromo-2-(dimethoxymethyl)benzene
CID 11148943
4-Bromobenzyl methyl ether
CID 12662296
[(2,3-Dibromopropoxy)methyl]benzene
CID 12728677

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(butoxymethyl)-4-fluorobenzene?
The IUPAC name of 1-bromo-2-(butoxymethyl)-4-fluorobenzene (CID 91730105) is 1-bromo-2-(butoxymethyl)-4-fluorobenzene.
What is the SMILES notation for 1-bromo-2-(butoxymethyl)-4-fluorobenzene?
The canonical SMILES for 1-bromo-2-(butoxymethyl)-4-fluorobenzene is CCCCOCc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-2-(butoxymethyl)-4-fluorobenzene?
The InChIKey is DHULEFKNXCFIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFO/c1-2-3-6-14-8-9-7-10(13)4-5-11(9)12/h4-5,7H,2-3,6,8H2,1H3.
What are the key properties of 1-bromo-2-(butoxymethyl)-4-fluorobenzene?
1-bromo-2-(butoxymethyl)-4-fluorobenzene has a molecular weight of 261.13 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(butoxymethyl)-4-fluorobenzene is sourced from PubChem (CID 91730105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).