(1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid

C19H21F3N2O3 — CID 167777974

IUPAC(1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid
SMILESCN(Cc1cccc(N)c1)[C@@H]1Cc2ccccc2[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O.C2HF3O2/c1-19(11-12-5-4-7-14(18)9-12)16-10-13-6-2-3-8-15(13)17(16)20;3-2(4,5)1(6)7/h2-9,16-17,20H,10-11,18H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyVYFNGGYKWMFONX-PPPUBMIESA-N
MW382.38 g/mol
LogP2.99
Rot. Bonds3

About (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid

(1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid (PubChem CID 167777974) has the molecular formula C19H21F3N2O3 and a molecular weight of 382.38 g/mol. Its IUPAC name is (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid
PubChem CID167777974
Molecular FormulaC19H21F3N2O3
Molecular Weight382.38 g/mol
Exact Mass382.15
IUPAC Name(1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid
SMILESCN(Cc1cccc(N)c1)[C@@H]1Cc2ccccc2[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20N2O.C2HF3O2/c1-19(11-12-5-4-7-14(18)9-12)16-10-13-6-2-3-8-15(13)17(16)20;3-2(4,5)1(6)7/h2-9,16-17,20H,10-11,18H2,1H3;(H,6,7)/t16-,17+;/m1./s1
InChIKeyVYFNGGYKWMFONX-PPPUBMIESA-N
XLogP2.99
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid (CID 167777974) is (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid is CN(Cc1cccc(N)c1)[C@@H]1Cc2ccccc2[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid?
The InChIKey is VYFNGGYKWMFONX-PPPUBMIESA-N. The full InChI is InChI=1S/C17H20N2O.C2HF3O2/c1-19(11-12-5-4-7-14(18)9-12)16-10-13-6-2-3-8-15(13)17(16)20;3-2(4,5)1(6)7/h2-9,16-17,20H,10-11,18H2,1H3;(H,6,7)/t16-,17+;/m1./s1.
What are the key properties of (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid?
(1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid has a molecular weight of 382.38 g/mol, XLogP of 2.99, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-[(3-aminophenyl)methyl-methylamino]-2,3-dihydro-1H-inden-1-ol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167777974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).