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

C23H24ClF4N — CID 122675923

IUPAC9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1cc(CC23CCNC2CCc2cc(C(C)(F)C(F)(F)F)ccc23)ccc1Cl
InChIInChI=1S/C23H24ClF4N/c1-14-11-15(3-7-19(14)24)13-22-9-10-29-20(22)8-4-16-12-17(5-6-18(16)22)21(2,25)23(26,27)28/h3,5-7,11-12,20,29H,4,8-10,13H2,1-2H3
InChIKeyOLKZPXYIJZASSJ-UHFFFAOYSA-N
MW425.90 g/mol
LogP6.18
Rot. Bonds3

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

9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 122675923) has the molecular formula C23H24ClF4N and a molecular weight of 425.90 g/mol. Its IUPAC name is 9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID122675923
Molecular FormulaC23H24ClF4N
Molecular Weight425.90 g/mol
Exact Mass425.15
IUPAC Name9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1cc(CC23CCNC2CCc2cc(C(C)(F)C(F)(F)F)ccc23)ccc1Cl
InChIInChI=1S/C23H24ClF4N/c1-14-11-15(3-7-19(14)24)13-22-9-10-29-20(22)8-4-16-12-17(5-6-18(16)22)21(2,25)23(26,27)28/h3,5-7,11-12,20,29H,4,8-10,13H2,1-2H3
InChIKeyOLKZPXYIJZASSJ-UHFFFAOYSA-N
XLogP6.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.90
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

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Related Compounds

[4-(4-Chloro-3-trifluoromethyl-phenyl)-1,2,3,4-tetrahydro-naphthalen-1-yl]-methyl-amine
CID 13408736
(1S,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 13408740
(1R,4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine;hydrochloride
CID 54580784
(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
(1S,3aR,9bS)-6,7-dichloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 73347777
(1S,3aR,9bS)-6-chloro-1-phenyl-2,3,3a,4,5,9b-hexahydro-1H-benzo[e]indole
CID 73356927
4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408734
(1R,4R)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408737
(4S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-N-methyl-1,2,3,4-tetrahydronaphthalen-1-amine
CID 57179570
1-[6-(2-Chloro-5-fluorophenyl)-1,2,3,4-tetrahydronaphthalen-2-yl]-2-methylpyrrolidine
CID 68926840
(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

Frequently Asked Questions

What is the IUPAC name of 9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The IUPAC name of 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) is 9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.
What is the SMILES notation for 9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The canonical SMILES for 9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is Cc1cc(CC23CCNC2CCc2cc(C(C)(F)C(F)(F)F)ccc23)ccc1Cl.
What is the InChIKey of 9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is OLKZPXYIJZASSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF4N/c1-14-11-15(3-7-19(14)24)13-22-9-10-29-20(22)8-4-16-12-17(5-6-18(16)22)21(2,25)23(26,27)28/h3,5-7,11-12,20,29H,4,8-10,13H2,1-2H3.
What are the key properties of 9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 425.90 g/mol, XLogP of 6.18, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-[(4-chloro-3-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 122675923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).