N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine

C12H7ClF3N5O — CID 69241710

IUPACN-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncnc3nc[nH]c23)cc1Cl
InChIInChI=1S/C12H7ClF3N5O/c13-7-3-6(1-2-8(7)22-12(14,15)16)21-11-9-10(18-4-17-9)19-5-20-11/h1-5H,(H2,17,18,19,20,21)
InChIKeyASQJIMPKXRDEMR-UHFFFAOYSA-N
MW329.67 g/mol
LogP3.65
Rot. Bonds3

About N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine

N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine (PubChem CID 69241710) has the molecular formula C12H7ClF3N5O and a molecular weight of 329.67 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine
PubChem CID69241710
Molecular FormulaC12H7ClF3N5O
Molecular Weight329.67 g/mol
Exact Mass329.03
IUPAC NameN-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine
SMILESFC(F)(F)Oc1ccc(Nc2ncnc3nc[nH]c23)cc1Cl
InChIInChI=1S/C12H7ClF3N5O/c13-7-3-6(1-2-8(7)22-12(14,15)16)21-11-9-10(18-4-17-9)19-5-20-11/h1-5H,(H2,17,18,19,20,21)
InChIKeyASQJIMPKXRDEMR-UHFFFAOYSA-N
XLogP3.65
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.67
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-7H-purin-6-amine
CID 2155036
N-[2-(trifluoromethyl)-4-pyridinyl]-7H-purin-6-amine
CID 164805836
N-(3,5-difluorophenyl)-7H-purin-6-amine
CID 69242091
1-(3,4-dichlorophenyl)-3-(7H-purin-6-yl)urea
CID 11034643
2-chloro-N-(3-chloro-4-fluorophenyl)-7H-purin-6-amine
CID 113442631
8-chloro-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-3-methylquinoline-2,5-diamine
CID 57378071
N-(2,5-dimethoxyphenyl)-7H-purin-6-amine
CID 756650
4-(7H-purin-6-ylamino)benzenesulfonic acid
CID 22147127
3-(7H-purin-6-ylamino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 42569285
4-N-(3-chloro-4-fluorophenyl)-7-(trifluoromethoxy)quinazoline-4,6-diamine
CID 66584139
N-(2,6-dibromo-4-fluorophenyl)-7H-purin-6-amine
CID 69239287
2-chloro-N-(4-chloro-3-methoxyphenyl)-7H-purin-6-amine
CID 107622624

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine?
The IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine (CID 69241710) is N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine?
The canonical SMILES for N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine is FC(F)(F)Oc1ccc(Nc2ncnc3nc[nH]c23)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine?
The InChIKey is ASQJIMPKXRDEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClF3N5O/c13-7-3-6(1-2-8(7)22-12(14,15)16)21-11-9-10(18-4-17-9)19-5-20-11/h1-5H,(H2,17,18,19,20,21).
What are the key properties of N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine?
N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine has a molecular weight of 329.67 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethoxy)phenyl]-7H-purin-6-amine is sourced from PubChem (CID 69241710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).