cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol

C23H21F6NO — CID 87558637

IUPACcyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol
SMILESCC(F)C(O)C(F)C(C)(CF)c1ccccc1C(F)(F)F.c1ccc2c3cc-3nc2c1
InChIInChI=1S/C14H16F6O.C9H5N/c1-8(16)11(21)12(17)13(2,7-15)9-5-3-4-6-10(9)14(18,19)20;1-2-4-8-6(3-1)7-5-9(7)10-8/h3-6,8,11-12,21H,7H2,1-2H3;1-5H
InChIKeyHILJTXPVBIGNMK-UHFFFAOYSA-N
MW441.42 g/mol
LogP6.20
Rot. Bonds5

About cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol

cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol (PubChem CID 87558637) has the molecular formula C23H21F6NO and a molecular weight of 441.42 g/mol. Its IUPAC name is cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol.

Molecular Properties

Compound Namecyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol
PubChem CID87558637
Molecular FormulaC23H21F6NO
Molecular Weight441.42 g/mol
Exact Mass441.15
IUPAC Namecyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol
SMILESCC(F)C(O)C(F)C(C)(CF)c1ccccc1C(F)(F)F.c1ccc2c3cc-3nc2c1
InChIInChI=1S/C14H16F6O.C9H5N/c1-8(16)11(21)12(17)13(2,7-15)9-5-3-4-6-10(9)14(18,19)20;1-2-4-8-6(3-1)7-5-9(7)10-8/h3-6,8,11-12,21H,7H2,1-2H3;1-5H
InChIKeyHILJTXPVBIGNMK-UHFFFAOYSA-N
XLogP6.20
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.42
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol?
The IUPAC name of cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol (CID 87558637) is cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol.
What is the SMILES notation for cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol?
The canonical SMILES for cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol is CC(F)C(O)C(F)C(C)(CF)c1ccccc1C(F)(F)F.c1ccc2c3cc-3nc2c1.
What is the InChIKey of cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol?
The InChIKey is HILJTXPVBIGNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F6O.C9H5N/c1-8(16)11(21)12(17)13(2,7-15)9-5-3-4-6-10(9)14(18,19)20;1-2-4-8-6(3-1)7-5-9(7)10-8/h3-6,8,11-12,21H,7H2,1-2H3;1-5H.
What are the key properties of cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol?
cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol has a molecular weight of 441.42 g/mol, XLogP of 6.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropa[b]indole;2,4,6-trifluoro-5-methyl-5-[2-(trifluoromethyl)phenyl]hexan-3-ol is sourced from PubChem (CID 87558637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).