[6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate

C22H18F5NO2 — CID 70396254

IUPAC[6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate
SMILESCC(=O)OC1CCCc2c1n(Cc1ccc(C(F)(F)F)cc1)c1c(F)cc(F)cc21
InChIInChI=1S/C22H18F5NO2/c1-12(29)30-19-4-2-3-16-17-9-15(23)10-18(24)20(17)28(21(16)19)11-13-5-7-14(8-6-13)22(25,26)27/h5-10,19H,2-4,11H2,1H3
InChIKeyPKOSZRQSCSTVDR-UHFFFAOYSA-N
MW423.38 g/mol
LogP5.93
Rot. Bonds3

About [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate

[6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate (PubChem CID 70396254) has the molecular formula C22H18F5NO2 and a molecular weight of 423.38 g/mol. Its IUPAC name is [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate.

Molecular Properties

Compound Name[6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate
PubChem CID70396254
Molecular FormulaC22H18F5NO2
Molecular Weight423.38 g/mol
Exact Mass423.13
IUPAC Name[6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate
SMILESCC(=O)OC1CCCc2c1n(Cc1ccc(C(F)(F)F)cc1)c1c(F)cc(F)cc21
InChIInChI=1S/C22H18F5NO2/c1-12(29)30-19-4-2-3-16-17-9-15(23)10-18(24)20(17)28(21(16)19)11-13-5-7-14(8-6-13)22(25,26)27/h5-10,19H,2-4,11H2,1H3
InChIKeyPKOSZRQSCSTVDR-UHFFFAOYSA-N
XLogP5.93
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate?
The IUPAC name of [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate (CID 70396254) is [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate.
What is the SMILES notation for [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate?
The canonical SMILES for [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate is CC(=O)OC1CCCc2c1n(Cc1ccc(C(F)(F)F)cc1)c1c(F)cc(F)cc21.
What is the InChIKey of [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate?
The InChIKey is PKOSZRQSCSTVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5NO2/c1-12(29)30-19-4-2-3-16-17-9-15(23)10-18(24)20(17)28(21(16)19)11-13-5-7-14(8-6-13)22(25,26)27/h5-10,19H,2-4,11H2,1H3.
What are the key properties of [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate?
[6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate has a molecular weight of 423.38 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6,8-difluoro-9-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4-tetrahydrocarbazol-1-yl] acetate is sourced from PubChem (CID 70396254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).