1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene

C12H14BrClO — CID 170070361

IUPAC1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene
SMILESC[C@H]1CC[C@@H](Oc2c(Cl)cccc2Br)C1
InChIInChI=1S/C12H14BrClO/c1-8-5-6-9(7-8)15-12-10(13)3-2-4-11(12)14/h2-4,8-9H,5-7H2,1H3/t8-,9+/m0/s1
InChIKeyLBUSYAIAXRUSTQ-DTWKUNHWSA-N
MW289.60 g/mol
LogP4.67
Rot. Bonds2

About 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene

1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene (PubChem CID 170070361) has the molecular formula C12H14BrClO and a molecular weight of 289.60 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene
PubChem CID170070361
Molecular FormulaC12H14BrClO
Molecular Weight289.60 g/mol
Exact Mass287.99
IUPAC Name1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene
SMILESC[C@H]1CC[C@@H](Oc2c(Cl)cccc2Br)C1
InChIInChI=1S/C12H14BrClO/c1-8-5-6-9(7-8)15-12-10(13)3-2-4-11(12)14/h2-4,8-9H,5-7H2,1H3/t8-,9+/m0/s1
InChIKeyLBUSYAIAXRUSTQ-DTWKUNHWSA-N
XLogP4.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.60
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
The IUPAC name of 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene (CID 170070361) is 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene.
What is the SMILES notation for 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
The canonical SMILES for 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene is C[C@H]1CC[C@@H](Oc2c(Cl)cccc2Br)C1.
What is the InChIKey of 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
The InChIKey is LBUSYAIAXRUSTQ-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H14BrClO/c1-8-5-6-9(7-8)15-12-10(13)3-2-4-11(12)14/h2-4,8-9H,5-7H2,1H3/t8-,9+/m0/s1.
What are the key properties of 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene?
1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene has a molecular weight of 289.60 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-[(1R,3S)-3-methylcyclopentyl]oxybenzene is sourced from PubChem (CID 170070361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).