(1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol

C12H13ClF3NO — CID 153283953

IUPAC(1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol
SMILESCN(C)[C@@H]1c2cc(Cl)cc(C(F)(F)F)c2C[C@H]1O
InChIInChI=1S/C12H13ClF3NO/c1-17(2)11-8-3-6(13)4-9(12(14,15)16)7(8)5-10(11)18/h3-4,10-11,18H,5H2,1-2H3/t10-,11-/m1/s1
InChIKeyWEPWXSYQFJWRAU-GHMZBOCLSA-N
MW279.69 g/mol
LogP2.88
Rot. Bonds1

About (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol

(1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol (PubChem CID 153283953) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol
PubChem CID153283953
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name(1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol
SMILESCN(C)[C@@H]1c2cc(Cl)cc(C(F)(F)F)c2C[C@H]1O
InChIInChI=1S/C12H13ClF3NO/c1-17(2)11-8-3-6(13)4-9(12(14,15)16)7(8)5-10(11)18/h3-4,10-11,18H,5H2,1-2H3/t10-,11-/m1/s1
InChIKeyWEPWXSYQFJWRAU-GHMZBOCLSA-N
XLogP2.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol (CID 153283953) is (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol is CN(C)[C@@H]1c2cc(Cl)cc(C(F)(F)F)c2C[C@H]1O.
What is the InChIKey of (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol?
The InChIKey is WEPWXSYQFJWRAU-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-17(2)11-8-3-6(13)4-9(12(14,15)16)7(8)5-10(11)18/h3-4,10-11,18H,5H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol?
(1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol has a molecular weight of 279.69 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-6-chloro-1-(dimethylamino)-4-(trifluoromethyl)-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 153283953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).