9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride

C22H23Cl2F4N — CID 160522544

IUPAC9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
SMILESCC(F)(c1ccc2c(c1)CCC1NCCC21Cc1cccc(Cl)c1)C(F)(F)F.Cl
InChIInChI=1S/C22H22ClF4N.ClH/c1-20(24,22(25,26)27)16-6-7-18-15(12-16)5-8-19-21(18,9-10-28-19)13-14-3-2-4-17(23)11-14;/h2-4,6-7,11-12,19,28H,5,8-10,13H2,1H3;1H
InChIKeyIWYHCWNANBOESZ-UHFFFAOYSA-N
MW448.33 g/mol
LogP6.30
Rot. Bonds3

About 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride

9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride (PubChem CID 160522544) has the molecular formula C22H23Cl2F4N and a molecular weight of 448.33 g/mol. Its IUPAC name is 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride.

Molecular Properties

Compound Name9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
PubChem CID160522544
Molecular FormulaC22H23Cl2F4N
Molecular Weight448.33 g/mol
Exact Mass447.11
IUPAC Name9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
SMILESCC(F)(c1ccc2c(c1)CCC1NCCC21Cc1cccc(Cl)c1)C(F)(F)F.Cl
InChIInChI=1S/C22H22ClF4N.ClH/c1-20(24,22(25,26)27)16-6-7-18-15(12-16)5-8-19-21(18,9-10-28-19)13-14-3-2-4-17(23)11-14;/h2-4,6-7,11-12,19,28H,5,8-10,13H2,1H3;1H
InChIKeyIWYHCWNANBOESZ-UHFFFAOYSA-N
XLogP6.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.33
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride?
The IUPAC name of 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride (CID 160522544) is 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride.
What is the SMILES notation for 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride?
The canonical SMILES for 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride is CC(F)(c1ccc2c(c1)CCC1NCCC21Cc1cccc(Cl)c1)C(F)(F)F.Cl.
What is the InChIKey of 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride?
The InChIKey is IWYHCWNANBOESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N.ClH/c1-20(24,22(25,26)27)16-6-7-18-15(12-16)5-8-19-21(18,9-10-28-19)13-14-3-2-4-17(23)11-14;/h2-4,6-7,11-12,19,28H,5,8-10,13H2,1H3;1H.
What are the key properties of 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride?
9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride has a molecular weight of 448.33 g/mol, XLogP of 6.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-[(3-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride is sourced from PubChem (CID 160522544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).