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

C23H25F4N — CID 122675907

IUPAC9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1ccc(CC23CCNC2CCc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H25F4N/c1-15-3-5-16(6-4-15)14-22-11-12-28-20(22)10-7-17-13-18(8-9-19(17)22)21(2,24)23(25,26)27/h3-6,8-9,13,20,28H,7,10-12,14H2,1-2H3
InChIKeyXYIQJZSDLJLNSD-UHFFFAOYSA-N
MW391.45 g/mol
LogP5.53
Rot. Bonds3

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

9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (PubChem CID 122675907) has the molecular formula C23H25F4N and a molecular weight of 391.45 g/mol. Its IUPAC name is 9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole.

Molecular Properties

Compound Name9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
PubChem CID122675907
Molecular FormulaC23H25F4N
Molecular Weight391.45 g/mol
Exact Mass391.19
IUPAC Name9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole
SMILESCc1ccc(CC23CCNC2CCc2cc(C(C)(F)C(F)(F)F)ccc23)cc1
InChIInChI=1S/C23H25F4N/c1-15-3-5-16(6-4-15)14-22-11-12-28-20(22)10-7-17-13-18(8-9-19(17)22)21(2,24)23(25,26)27/h3-6,8-9,13,20,28H,7,10-12,14H2,1-2H3
InChIKeyXYIQJZSDLJLNSD-UHFFFAOYSA-N
XLogP5.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.45
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 69305890
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(1R,10R)-15-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-triene
CID 44367076
2-(1-Naphthalen-2-ylcyclohexyl)pyrrolidine
CID 58954950
3H-Benz(e)indole, 1,2,3a,4,5,9b-hexahydro-9b-propyl-, hydrochloride
CID 208744
Hasubanan
CID 6857499
(1S,2R,5S)-5-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]-2-(2,4,5-trifluorophenyl)cyclohexan-1-amine
CID 11531729
N-methyl-4-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine
CID 13408716
5-(3-Fluorophenyl)-3-methyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 17883906
2-Methyl-3-[(3-methylphenyl)methyl]-7-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793177
2-Ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole;hydrochloride
CID 19793184
2-Ethyl-3-[(3-methylphenyl)methyl]-6-(trifluoromethyl)-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
CID 19793185

Frequently Asked Questions

What is the IUPAC name of 9b-[(4-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-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole (CID 122675907) is 9b-[(4-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-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-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is Cc1ccc(CC23CCNC2CCc2cc(C(C)(F)C(F)(F)F)ccc23)cc1.
What is the InChIKey of 9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
The InChIKey is XYIQJZSDLJLNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N/c1-15-3-5-16(6-4-15)14-22-11-12-28-20(22)10-7-17-13-18(8-9-19(17)22)21(2,24)23(25,26)27/h3-6,8-9,13,20,28H,7,10-12,14H2,1-2H3.
What are the key properties of 9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole?
9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole has a molecular weight of 391.45 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-[(4-methylphenyl)methyl]-7-(1,1,1,2-tetrafluoropropan-2-yl)-1,2,3,3a,4,5-hexahydrobenzo[e]indole is sourced from PubChem (CID 122675907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).