(1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol

C10H9BrF2O2 — CID 177204988

IUPAC(1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol
SMILESO[C@@H]1c2ccc(OC(F)F)cc2C[C@@H]1Br
InChIInChI=1S/C10H9BrF2O2/c11-8-4-5-3-6(15-10(12)13)1-2-7(5)9(8)14/h1-3,8-10,14H,4H2/t8-,9+/m0/s1
InChIKeyXIYWJTLGKLVBTP-DTWKUNHWSA-N
MW279.08 g/mol
LogP2.64
Rot. Bonds2

About (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol

(1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol (PubChem CID 177204988) has the molecular formula C10H9BrF2O2 and a molecular weight of 279.08 g/mol. Its IUPAC name is (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol
PubChem CID177204988
Molecular FormulaC10H9BrF2O2
Molecular Weight279.08 g/mol
Exact Mass277.98
IUPAC Name(1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol
SMILESO[C@@H]1c2ccc(OC(F)F)cc2C[C@@H]1Br
InChIInChI=1S/C10H9BrF2O2/c11-8-4-5-3-6(15-10(12)13)1-2-7(5)9(8)14/h1-3,8-10,14H,4H2/t8-,9+/m0/s1
InChIKeyXIYWJTLGKLVBTP-DTWKUNHWSA-N
XLogP2.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methoxy-9-(trifluoromethyl)fluoren-9-ol
CID 59492487
(1R)-6-methoxy-2,3-dihydro-1H-inden-1-ol
CID 28293920
(1S)-6-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol
CID 131030238
(1R)-6-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol
CID 131165605
5-Methoxy-2,3-dihydro-1h-inden-1-ol
CID 255233
6-methoxy-2,3-dihydro-1H-inden-1-ol
CID 12374669
2-Methyl-4-(trifluoromethoxy)benzyl alcohol
CID 2775557
1,2-Benzenedimethanol, 4-methoxy-alpha1-(trifluoromethyl)-
CID 17873156
5-methoxy-1-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 18677646
4-Methoxy-2-(trifluoromethyl)benzyl alcohol
CID 46737573
6-(trifluoromethoxy)-2,3-dihydro-1H-inden-1-ol
CID 54595949
[2-(Hydroxymethyl)-4-(trifluoromethoxy)phenyl]methanol
CID 57753387

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol (CID 177204988) is (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol is O[C@@H]1c2ccc(OC(F)F)cc2C[C@@H]1Br.
What is the InChIKey of (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol?
The InChIKey is XIYWJTLGKLVBTP-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H9BrF2O2/c11-8-4-5-3-6(15-10(12)13)1-2-7(5)9(8)14/h1-3,8-10,14H,4H2/t8-,9+/m0/s1.
What are the key properties of (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol?
(1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol has a molecular weight of 279.08 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-bromo-5-(difluoromethoxy)-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 177204988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).