4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene

C12H13Br2FO — CID 59958673

IUPAC4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene
SMILESFc1ccc(Br)cc1COC[C@H]1C[C@@H]1CBr
InChIInChI=1S/C12H13Br2FO/c13-5-8-3-9(8)6-16-7-10-4-11(14)1-2-12(10)15/h1-2,4,8-9H,3,5-7H2/t8-,9-/m1/s1
InChIKeyNNDMZQHQHNZWFY-RKDXNWHRSA-N
MW352.04 g/mol
LogP4.14
Rot. Bonds5

About 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene

4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene (PubChem CID 59958673) has the molecular formula C12H13Br2FO and a molecular weight of 352.04 g/mol. Its IUPAC name is 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene.

Molecular Properties

Compound Name4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene
PubChem CID59958673
Molecular FormulaC12H13Br2FO
Molecular Weight352.04 g/mol
Exact Mass349.93
IUPAC Name4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene
SMILESFc1ccc(Br)cc1COC[C@H]1C[C@@H]1CBr
InChIInChI=1S/C12H13Br2FO/c13-5-8-3-9(8)6-16-7-10-4-11(14)1-2-12(10)15/h1-2,4,8-9H,3,5-7H2/t8-,9-/m1/s1
InChIKeyNNDMZQHQHNZWFY-RKDXNWHRSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.04
LogP ≤ 54.14
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

1-[2-[(5-bromo-2-fluorophenyl)methoxymethyl]cyclopropyl]-N-methylmethanamine
CID 21196152
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CID 140982460
4-bromo-2-[[(E)-but-2-enoxy]methyl]-1-fluorobenzene
CID 173323891
3-[(5-bromo-2-fluorophenyl)methoxy]-8-azabicyclo[3.2.1]octane
CID 114199692
(2S)-2-[(4-bromo-2-fluorophenyl)methoxymethyl]oxirane
CID 97180097
3-[[4-bromo-2-(bromomethyl)phenoxy]methyl]-4-fluorobenzonitrile
CID 43324600
1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745416
2-(5-bromo-2-fluorophenyl)-1-cyclopropylethanone
CID 62622639
2-bromo-4-[(5-bromo-2-fluorophenyl)methoxy]-1-fluorobenzene
CID 83233544
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
N-(2-bromoethyl)-N-[(5-bromo-2-fluorophenyl)methyl]cyclopentanamine
CID 80672620
2-[3,5-dibromo-4-[(5-bromo-2-fluorophenyl)methoxy]phenyl]ethanamine
CID 107739499

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene?
The IUPAC name of 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene (CID 59958673) is 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene.
What is the SMILES notation for 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene?
The canonical SMILES for 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene is Fc1ccc(Br)cc1COC[C@H]1C[C@@H]1CBr.
What is the InChIKey of 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene?
The InChIKey is NNDMZQHQHNZWFY-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H13Br2FO/c13-5-8-3-9(8)6-16-7-10-4-11(14)1-2-12(10)15/h1-2,4,8-9H,3,5-7H2/t8-,9-/m1/s1.
What are the key properties of 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene?
4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene has a molecular weight of 352.04 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[(1S,2S)-2-(bromomethyl)cyclopropyl]methoxymethyl]-1-fluorobenzene is sourced from PubChem (CID 59958673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).