4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid

C18H15F2NO3 — CID 59626212

IUPAC4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid
SMILESO=C(O)c1cc(F)c2c3c(F)cccc3n(C3CCOCC3)c2c1
InChIInChI=1S/C18H15F2NO3/c19-12-2-1-3-14-16(12)17-13(20)8-10(18(22)23)9-15(17)21(14)11-4-6-24-7-5-11/h1-3,8-9,11H,4-7H2,(H,22,23)
InChIKeyDXKBEKKELGURDA-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.12
Rot. Bonds2

About 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid

4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid (PubChem CID 59626212) has the molecular formula C18H15F2NO3 and a molecular weight of 331.32 g/mol. Its IUPAC name is 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid.

Molecular Properties

Compound Name4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid
PubChem CID59626212
Molecular FormulaC18H15F2NO3
Molecular Weight331.32 g/mol
Exact Mass331.10
IUPAC Name4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid
SMILESO=C(O)c1cc(F)c2c3c(F)cccc3n(C3CCOCC3)c2c1
InChIInChI=1S/C18H15F2NO3/c19-12-2-1-3-14-16(12)17-13(20)8-10(18(22)23)9-15(17)21(14)11-4-6-24-7-5-11/h1-3,8-9,11H,4-7H2,(H,22,23)
InChIKeyDXKBEKKELGURDA-UHFFFAOYSA-N
XLogP4.12
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid?
The IUPAC name of 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid (CID 59626212) is 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid.
What is the SMILES notation for 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid?
The canonical SMILES for 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid is O=C(O)c1cc(F)c2c3c(F)cccc3n(C3CCOCC3)c2c1.
What is the InChIKey of 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid?
The InChIKey is DXKBEKKELGURDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO3/c19-12-2-1-3-14-16(12)17-13(20)8-10(18(22)23)9-15(17)21(14)11-4-6-24-7-5-11/h1-3,8-9,11H,4-7H2,(H,22,23).
What are the key properties of 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid?
4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid has a molecular weight of 331.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-9-(oxan-4-yl)carbazole-2-carboxylic acid is sourced from PubChem (CID 59626212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).