1-bromo-4-fluoro-2-(propoxymethyl)benzene

C10H12BrFO — CID 91730106

IUPAC1-bromo-4-fluoro-2-(propoxymethyl)benzene
SMILESCCCOCc1cc(F)ccc1Br
InChIInChI=1S/C10H12BrFO/c1-2-5-13-7-8-6-9(12)3-4-10(8)11/h3-4,6H,2,5,7H2,1H3
InChIKeyADTQNBLCGVLSJB-UHFFFAOYSA-N
MW247.11 g/mol
LogP3.51
Rot. Bonds4

About 1-bromo-4-fluoro-2-(propoxymethyl)benzene

1-bromo-4-fluoro-2-(propoxymethyl)benzene (PubChem CID 91730106) has the molecular formula C10H12BrFO and a molecular weight of 247.11 g/mol. Its IUPAC name is 1-bromo-4-fluoro-2-(propoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-fluoro-2-(propoxymethyl)benzene
PubChem CID91730106
Molecular FormulaC10H12BrFO
Molecular Weight247.11 g/mol
Exact Mass246.01
IUPAC Name1-bromo-4-fluoro-2-(propoxymethyl)benzene
SMILESCCCOCc1cc(F)ccc1Br
InChIInChI=1S/C10H12BrFO/c1-2-5-13-7-8-6-9(12)3-4-10(8)11/h3-4,6H,2,5,7H2,1H3
InChIKeyADTQNBLCGVLSJB-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.11
LogP ≤ 53.51
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-4-fluoro-2-(propoxymethyl)benzene?
The IUPAC name of 1-bromo-4-fluoro-2-(propoxymethyl)benzene (CID 91730106) is 1-bromo-4-fluoro-2-(propoxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-fluoro-2-(propoxymethyl)benzene?
The canonical SMILES for 1-bromo-4-fluoro-2-(propoxymethyl)benzene is CCCOCc1cc(F)ccc1Br.
What is the InChIKey of 1-bromo-4-fluoro-2-(propoxymethyl)benzene?
The InChIKey is ADTQNBLCGVLSJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrFO/c1-2-5-13-7-8-6-9(12)3-4-10(8)11/h3-4,6H,2,5,7H2,1H3.
What are the key properties of 1-bromo-4-fluoro-2-(propoxymethyl)benzene?
1-bromo-4-fluoro-2-(propoxymethyl)benzene has a molecular weight of 247.11 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-2-(propoxymethyl)benzene is sourced from PubChem (CID 91730106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).