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

C22H23Cl2F4N — CID 169426184

IUPAC9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
SMILESCC(F)(c1ccc2c(c1)CCC1NCCC21Cc1ccc(Cl)cc1)C(F)(F)F.Cl
InChIInChI=1S/C22H22ClF4N.ClH/c1-20(24,22(25,26)27)16-5-8-18-15(12-16)4-9-19-21(18,10-11-28-19)13-14-2-6-17(23)7-3-14;/h2-3,5-8,12,19,28H,4,9-11,13H2,1H3;1H
InChIKeyGNIOFAQPYKTLRC-UHFFFAOYSA-N
MW448.33 g/mol
LogP6.30
Rot. Bonds3

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

9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride (PubChem CID 169426184) has the molecular formula C22H23Cl2F4N and a molecular weight of 448.33 g/mol. Its IUPAC name is 9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride.

Molecular Properties

Compound Name9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
PubChem CID169426184
Molecular FormulaC22H23Cl2F4N
Molecular Weight448.33 g/mol
Exact Mass447.11
IUPAC Name9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride
SMILESCC(F)(c1ccc2c(c1)CCC1NCCC21Cc1ccc(Cl)cc1)C(F)(F)F.Cl
InChIInChI=1S/C22H22ClF4N.ClH/c1-20(24,22(25,26)27)16-5-8-18-15(12-16)4-9-19-21(18,10-11-28-19)13-14-2-6-17(23)7-3-14;/h2-3,5-8,12,19,28H,4,9-11,13H2,1H3;1H
InChIKeyGNIOFAQPYKTLRC-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

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

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Related Compounds

(1S,3aR,9bS)-8-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 72202570
(1S,3aR,9bS)-7-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 72202571
(3aR,9bS)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675900
9b-[(4-Methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675907
9b-[(4-Chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675908
(3aS,9bR)-9b-[(4-fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675909
9b-[(3-Chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675916
9b-[(3-Fluorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675917
9b-Benzyl-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675919
9b-[(4-Fluoro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675922
9b-[(4-Chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675923
9b-(2-Phenylethyl)-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
CID 122675926

Frequently Asked Questions

What is the IUPAC name of 9b-[(4-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-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride (CID 169426184) is 9b-[(4-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-[(4-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-[(4-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)CCC1NCCC21Cc1ccc(Cl)cc1)C(F)(F)F.Cl.
What is the InChIKey of 9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride?
The InChIKey is GNIOFAQPYKTLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF4N.ClH/c1-20(24,22(25,26)27)16-5-8-18-15(12-16)4-9-19-21(18,10-11-28-19)13-14-2-6-17(23)7-3-14;/h2-3,5-8,12,19,28H,4,9-11,13H2,1H3;1H.
What are the key properties of 9b-[(4-chlorophenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole;hydrochloride?
9b-[(4-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-[(4-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 169426184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).