1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene

C10H12BrClO — CID 86611005

IUPAC1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene
SMILESC[C@H](CCl)COc1ccccc1Br
InChIInChI=1S/C10H12BrClO/c1-8(6-12)7-13-10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3/t8-/m1/s1
InChIKeyMOGFSNQFAMIINF-MRVPVSSYSA-N
MW263.56 g/mol
LogP3.70
Rot. Bonds4

About 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene

1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene (PubChem CID 86611005) has the molecular formula C10H12BrClO and a molecular weight of 263.56 g/mol. Its IUPAC name is 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene.

Molecular Properties

Compound Name1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene
PubChem CID86611005
Molecular FormulaC10H12BrClO
Molecular Weight263.56 g/mol
Exact Mass261.98
IUPAC Name1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene
SMILESC[C@H](CCl)COc1ccccc1Br
InChIInChI=1S/C10H12BrClO/c1-8(6-12)7-13-10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3/t8-/m1/s1
InChIKeyMOGFSNQFAMIINF-MRVPVSSYSA-N
XLogP3.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.56
LogP ≤ 53.70
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-bromo-2-(2-chloropropoxy)benzene
CID 22752746
(2S)-1-(2-bromophenoxy)propan-2-ol
CID 106933011
2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol
CID 117242366
1-bromo-2-(3-chloropropoxy)benzene
CID 22048648
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
N-[1-(2-bromophenoxy)propan-2-yl]acetamide
CID 69419717
1-bromo-3-[(2S)-3-chloro-2-methylpropoxy]benzene
CID 86611004
2-[(2-bromophenoxy)methyl]-4-methylpentanoic acid
CID 117242120
(2R)-1-(2-bromophenoxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 98734889
2-[(2-bromophenoxy)methyl]pentan-1-amine
CID 117241854
(2-bromophenoxy)methyl-trifluoro-λ4-sulfane
CID 175094487
1-(2-bromophenoxy)-4-methoxybutan-2-ol
CID 117236731

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene?
The IUPAC name of 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene (CID 86611005) is 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene.
What is the SMILES notation for 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene?
The canonical SMILES for 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene is C[C@H](CCl)COc1ccccc1Br.
What is the InChIKey of 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene?
The InChIKey is MOGFSNQFAMIINF-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H12BrClO/c1-8(6-12)7-13-10-5-3-2-4-9(10)11/h2-5,8H,6-7H2,1H3/t8-/m1/s1.
What are the key properties of 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene?
1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene has a molecular weight of 263.56 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene is sourced from PubChem (CID 86611005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).