(1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol

C12H12BrF3O — CID 54303916

IUPAC(1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol
SMILESCC1(C)c2cc(C(F)(F)F)ccc2[C@H](O)[C@H]1Br
InChIInChI=1S/C12H12BrF3O/c1-11(2)8-5-6(12(14,15)16)3-4-7(8)9(17)10(11)13/h3-5,9-10,17H,1-2H3/t9-,10+/m0/s1
InChIKeySGDKAEKCQJMODN-VHSXEESVSA-N
MW309.13 g/mol
LogP3.79
Rot. Bonds

About (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol

(1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol (PubChem CID 54303916) has the molecular formula C12H12BrF3O and a molecular weight of 309.13 g/mol. Its IUPAC name is (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol.

Molecular Properties

Compound Name(1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol
PubChem CID54303916
Molecular FormulaC12H12BrF3O
Molecular Weight309.13 g/mol
Exact Mass308.00
IUPAC Name(1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol
SMILESCC1(C)c2cc(C(F)(F)F)ccc2[C@H](O)[C@H]1Br
InChIInChI=1S/C12H12BrF3O/c1-11(2)8-5-6(12(14,15)16)3-4-7(8)9(17)10(11)13/h3-5,9-10,17H,1-2H3/t9-,10+/m0/s1
InChIKeySGDKAEKCQJMODN-VHSXEESVSA-N
XLogP3.79
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.13
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol?
The IUPAC name of (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol (CID 54303916) is (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol.
What is the SMILES notation for (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol?
The canonical SMILES for (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol is CC1(C)c2cc(C(F)(F)F)ccc2[C@H](O)[C@H]1Br.
What is the InChIKey of (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol?
The InChIKey is SGDKAEKCQJMODN-VHSXEESVSA-N. The full InChI is InChI=1S/C12H12BrF3O/c1-11(2)8-5-6(12(14,15)16)3-4-7(8)9(17)10(11)13/h3-5,9-10,17H,1-2H3/t9-,10+/m0/s1.
What are the key properties of (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol?
(1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol has a molecular weight of 309.13 g/mol, XLogP of 3.79, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-bromo-3,3-dimethyl-5-(trifluoromethyl)-1,2-dihydroinden-1-ol is sourced from PubChem (CID 54303916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).