(3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol

C12H12BrF3O2 — CID 54174415

IUPAC(3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol
SMILESCC1(C)Oc2cc(C(F)(F)F)ccc2[C@H](O)[C@H]1Br
InChIInChI=1S/C12H12BrF3O2/c1-11(2)10(13)9(17)7-4-3-6(12(14,15)16)5-8(7)18-11/h3-5,9-10,17H,1-2H3/t9-,10+/m0/s1
InChIKeyOXGDPOFZHVCEQX-VHSXEESVSA-N
MW325.12 g/mol
LogP3.67
Rot. Bonds

About (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol

(3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol (PubChem CID 54174415) has the molecular formula C12H12BrF3O2 and a molecular weight of 325.12 g/mol. Its IUPAC name is (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol
PubChem CID54174415
Molecular FormulaC12H12BrF3O2
Molecular Weight325.12 g/mol
Exact Mass324.00
IUPAC Name(3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol
SMILESCC1(C)Oc2cc(C(F)(F)F)ccc2[C@H](O)[C@H]1Br
InChIInChI=1S/C12H12BrF3O2/c1-11(2)10(13)9(17)7-4-3-6(12(14,15)16)5-8(7)18-11/h3-5,9-10,17H,1-2H3/t9-,10+/m0/s1
InChIKeyOXGDPOFZHVCEQX-VHSXEESVSA-N
XLogP3.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.12
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol?
The IUPAC name of (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol (CID 54174415) is (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol.
What is the SMILES notation for (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol?
The canonical SMILES for (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol is CC1(C)Oc2cc(C(F)(F)F)ccc2[C@H](O)[C@H]1Br.
What is the InChIKey of (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol?
The InChIKey is OXGDPOFZHVCEQX-VHSXEESVSA-N. The full InChI is InChI=1S/C12H12BrF3O2/c1-11(2)10(13)9(17)7-4-3-6(12(14,15)16)5-8(7)18-11/h3-5,9-10,17H,1-2H3/t9-,10+/m0/s1.
What are the key properties of (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol?
(3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol has a molecular weight of 325.12 g/mol, XLogP of 3.67, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-bromo-2,2-dimethyl-7-(trifluoromethyl)-3,4-dihydrochromen-4-ol is sourced from PubChem (CID 54174415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).