8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole

C11H5ClF3N3 — CID 118626928

IUPAC8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole
SMILESFC(F)(F)c1ncc2[nH]c3ccc(Cl)cc3c2n1
InChIInChI=1S/C11H5ClF3N3/c12-5-1-2-7-6(3-5)9-8(17-7)4-16-10(18-9)11(13,14)15/h1-4,17H
InChIKeyGUJMXUSQWQNQMV-UHFFFAOYSA-N
MW271.63 g/mol
LogP3.78
Rot. Bonds

About 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole

8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole (PubChem CID 118626928) has the molecular formula C11H5ClF3N3 and a molecular weight of 271.63 g/mol. Its IUPAC name is 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole.

Molecular Properties

Compound Name8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole
PubChem CID118626928
Molecular FormulaC11H5ClF3N3
Molecular Weight271.63 g/mol
Exact Mass271.01
IUPAC Name8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole
SMILESFC(F)(F)c1ncc2[nH]c3ccc(Cl)cc3c2n1
InChIInChI=1S/C11H5ClF3N3/c12-5-1-2-7-6(3-5)9-8(17-7)4-16-10(18-9)11(13,14)15/h1-4,17H
InChIKeyGUJMXUSQWQNQMV-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.63
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole?
The IUPAC name of 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole (CID 118626928) is 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole.
What is the SMILES notation for 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole?
The canonical SMILES for 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole is FC(F)(F)c1ncc2[nH]c3ccc(Cl)cc3c2n1.
What is the InChIKey of 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole?
The InChIKey is GUJMXUSQWQNQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3N3/c12-5-1-2-7-6(3-5)9-8(17-7)4-16-10(18-9)11(13,14)15/h1-4,17H.
What are the key properties of 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole?
8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole has a molecular weight of 271.63 g/mol, XLogP of 3.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(trifluoromethyl)-5H-pyrimido[5,4-b]indole is sourced from PubChem (CID 118626928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).