(3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride

C21H23ClF3N — CID 67854171

IUPAC(3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride
SMILESCc1cccc(C[C@H]2NC[C@@H]3c4ccc(C(F)(F)F)cc4CCC32)c1.Cl
InChIInChI=1S/C21H22F3N.ClH/c1-13-3-2-4-14(9-13)10-20-18-7-5-15-11-16(21(22,23)24)6-8-17(15)19(18)12-25-20;/h2-4,6,8-9,11,18-20,25H,5,7,10,12H2,1H3;1H/t18?,19-,20-;/m1./s1
InChIKeyLQTTYNBDXDKJSR-ACWPATPWSA-N
MW381.87 g/mol
LogP5.30
Rot. Bonds2

About (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride

(3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride (PubChem CID 67854171) has the molecular formula C21H23ClF3N and a molecular weight of 381.87 g/mol. Its IUPAC name is (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride.

Molecular Properties

Compound Name(3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride
PubChem CID67854171
Molecular FormulaC21H23ClF3N
Molecular Weight381.87 g/mol
Exact Mass381.15
IUPAC Name(3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride
SMILESCc1cccc(C[C@H]2NC[C@@H]3c4ccc(C(F)(F)F)cc4CCC32)c1.Cl
InChIInChI=1S/C21H22F3N.ClH/c1-13-3-2-4-14(9-13)10-20-18-7-5-15-11-16(21(22,23)24)6-8-17(15)19(18)12-25-20;/h2-4,6,8-9,11,18-20,25H,5,7,10,12H2,1H3;1H/t18?,19-,20-;/m1./s1
InChIKeyLQTTYNBDXDKJSR-ACWPATPWSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride?
The IUPAC name of (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride (CID 67854171) is (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride.
What is the SMILES notation for (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride?
The canonical SMILES for (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride is Cc1cccc(C[C@H]2NC[C@@H]3c4ccc(C(F)(F)F)cc4CCC32)c1.Cl.
What is the InChIKey of (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride?
The InChIKey is LQTTYNBDXDKJSR-ACWPATPWSA-N. The full InChI is InChI=1S/C21H22F3N.ClH/c1-13-3-2-4-14(9-13)10-20-18-7-5-15-11-16(21(22,23)24)6-8-17(15)19(18)12-25-20;/h2-4,6,8-9,11,18-20,25H,5,7,10,12H2,1H3;1H/t18?,19-,20-;/m1./s1.
What are the key properties of (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride?
(3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride has a molecular weight of 381.87 g/mol, XLogP of 5.30, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9bS)-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]isoindole;hydrochloride is sourced from PubChem (CID 67854171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).