(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole

C23H15F6N — CID 172643325

IUPAC(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole
SMILESFC(F)(F)c1ccc(N2c3ccccc3[C@H]3[C@@H]2[C@]3(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H15F6N/c24-22(25,26)15-10-12-16(13-11-15)30-18-9-5-4-8-17(18)19-20(30)21(19,23(27,28)29)14-6-2-1-3-7-14/h1-13,19-20H/t19-,20+,21+/m0/s1
InChIKeyDYVTXYRKHISXTJ-PWRODBHTSA-N
MW419.37 g/mol
LogP6.82
Rot. Bonds2

About (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole

(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole (PubChem CID 172643325) has the molecular formula C23H15F6N and a molecular weight of 419.37 g/mol. Its IUPAC name is (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole.

Molecular Properties

Compound Name(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole
PubChem CID172643325
Molecular FormulaC23H15F6N
Molecular Weight419.37 g/mol
Exact Mass419.11
IUPAC Name(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole
SMILESFC(F)(F)c1ccc(N2c3ccccc3[C@H]3[C@@H]2[C@]3(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C23H15F6N/c24-22(25,26)15-10-12-16(13-11-15)30-18-9-5-4-8-17(18)19-20(30)21(19,23(27,28)29)14-6-2-1-3-7-14/h1-13,19-20H/t19-,20+,21+/m0/s1
InChIKeyDYVTXYRKHISXTJ-PWRODBHTSA-N
XLogP6.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole?
The IUPAC name of (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole (CID 172643325) is (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole.
What is the SMILES notation for (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole?
The canonical SMILES for (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole is FC(F)(F)c1ccc(N2c3ccccc3[C@H]3[C@@H]2[C@]3(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole?
The InChIKey is DYVTXYRKHISXTJ-PWRODBHTSA-N. The full InChI is InChI=1S/C23H15F6N/c24-22(25,26)15-10-12-16(13-11-15)30-18-9-5-4-8-17(18)19-20(30)21(19,23(27,28)29)14-6-2-1-3-7-14/h1-13,19-20H/t19-,20+,21+/m0/s1.
What are the key properties of (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole?
(1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole has a molecular weight of 419.37 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aR,6bR)-1-phenyl-1-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]-1a,6b-dihydrocyclopropa[b]indole is sourced from PubChem (CID 172643325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).