2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine

C11H5ClF3N5 — CID 104787396

IUPAC2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine
SMILESFc1cc(F)c(Nc2nc(Cl)nc3nc[nH]c23)c(F)c1
InChIInChI=1S/C11H5ClF3N5/c12-11-19-9-8(16-3-17-9)10(20-11)18-7-5(14)1-4(13)2-6(7)15/h1-3H,(H2,16,17,18,19,20)
InChIKeyNISDGMNFNRBUHP-UHFFFAOYSA-N
MW299.64 g/mol
LogP3.17
Rot. Bonds2

About 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine

2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine (PubChem CID 104787396) has the molecular formula C11H5ClF3N5 and a molecular weight of 299.64 g/mol. Its IUPAC name is 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine.

Molecular Properties

Compound Name2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine
PubChem CID104787396
Molecular FormulaC11H5ClF3N5
Molecular Weight299.64 g/mol
Exact Mass299.02
IUPAC Name2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine
SMILESFc1cc(F)c(Nc2nc(Cl)nc3nc[nH]c23)c(F)c1
InChIInChI=1S/C11H5ClF3N5/c12-11-19-9-8(16-3-17-9)10(20-11)18-7-5(14)1-4(13)2-6(7)15/h1-3H,(H2,16,17,18,19,20)
InChIKeyNISDGMNFNRBUHP-UHFFFAOYSA-N
XLogP3.17
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.64
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2,6-difluoro-3-methylphenyl)-7H-purin-6-amine
CID 104787449
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
2-chloro-N-pyridin-4-yl-7H-purin-6-amine
CID 155102926
2-chloro-N-[4-(trifluoromethyl)phenyl]-7H-purin-6-amine
CID 104787085
2-chloro-N-[1-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697597
2-chloro-N-[2-(4-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697462
4-[(2-chloro-7H-purin-6-yl)amino]benzene-1,2-dicarbonitrile
CID 107792395
N-(4-bromo-3-iodophenyl)-2-chloro-7H-purin-6-amine
CID 114261164
N-(2-bromophenyl)-2-chloro-7H-purin-6-amine
CID 25168953
2-chloro-N-[1-(3-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697603
2-chloro-N-[2-(3-fluorophenyl)ethyl]-7H-purin-6-amine
CID 104697506
2-chloro-N-(4-chloro-3-methoxyphenyl)-7H-purin-6-amine
CID 107622624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine?
The IUPAC name of 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine (CID 104787396) is 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine.
What is the SMILES notation for 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine?
The canonical SMILES for 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine is Fc1cc(F)c(Nc2nc(Cl)nc3nc[nH]c23)c(F)c1.
What is the InChIKey of 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine?
The InChIKey is NISDGMNFNRBUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5ClF3N5/c12-11-19-9-8(16-3-17-9)10(20-11)18-7-5(14)1-4(13)2-6(7)15/h1-3H,(H2,16,17,18,19,20).
What are the key properties of 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine?
2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine has a molecular weight of 299.64 g/mol, XLogP of 3.17, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,4,6-trifluorophenyl)-7H-purin-6-amine is sourced from PubChem (CID 104787396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).