2-(1-bromoethyl)-1-fluoro-4-methoxybenzene

C9H10BrFO — CID 130132946

IUPAC2-(1-bromoethyl)-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(C(C)Br)c1
InChIInChI=1S/C9H10BrFO/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-6H,1-2H3
InChIKeyPNRKNEWWLISHNW-UHFFFAOYSA-N
MW233.08 g/mol
LogP3.29
Rot. Bonds2

About 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene

2-(1-bromoethyl)-1-fluoro-4-methoxybenzene (PubChem CID 130132946) has the molecular formula C9H10BrFO and a molecular weight of 233.08 g/mol. Its IUPAC name is 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene.

Molecular Properties

Compound Name2-(1-bromoethyl)-1-fluoro-4-methoxybenzene
PubChem CID130132946
Molecular FormulaC9H10BrFO
Molecular Weight233.08 g/mol
Exact Mass231.99
IUPAC Name2-(1-bromoethyl)-1-fluoro-4-methoxybenzene
SMILESCOc1ccc(F)c(C(C)Br)c1
InChIInChI=1S/C9H10BrFO/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-6H,1-2H3
InChIKeyPNRKNEWWLISHNW-UHFFFAOYSA-N
XLogP3.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.08
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(2-fluoro-5-methoxyphenyl)ethanamine
CID 55253284
(1R)-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 126531407
1-(2-fluoro-5-methoxyphenyl)ethylhydrazine
CID 83808299
[3-(1-bromoethyl)-4-fluorophenyl] carbamate
CID 174524890
(1R)-2,2,2-trifluoro-1-(2-fluoro-5-methoxyphenyl)ethanamine;hydrochloride
CID 171242886
(1S)-1-(2-fluoro-5-methoxyphenyl)propane-1,3-diamine
CID 171229223
(1R)-1-(2-fluoro-5-methoxyphenyl)-3-methylbutan-1-amine;hydrochloride
CID 171209640
(3S)-3-amino-3-(2-fluoro-5-methoxyphenyl)-2,2-dimethylpropan-1-ol
CID 171242892
1-fluoro-4-methoxy-2-propan-2-ylbenzene;2-fluoro-1-methoxy-3-propan-2-ylbenzene
CID 176686118
(2R)-2-amino-2-(2-fluoro-5-methoxyphenyl)ethanol;hydrochloride
CID 171229266
(2S)-2-amino-2-(2-fluoro-5-methoxyphenyl)acetic acid
CID 66510641
1-[(1S)-1-(2-fluoro-5-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171166365

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene?
The IUPAC name of 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene (CID 130132946) is 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene.
What is the SMILES notation for 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene?
The canonical SMILES for 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene is COc1ccc(F)c(C(C)Br)c1.
What is the InChIKey of 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene?
The InChIKey is PNRKNEWWLISHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrFO/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-6H,1-2H3.
What are the key properties of 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene?
2-(1-bromoethyl)-1-fluoro-4-methoxybenzene has a molecular weight of 233.08 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-1-fluoro-4-methoxybenzene is sourced from PubChem (CID 130132946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).