4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

C11H9F4N5 — CID 143080923

IUPAC4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1ncnc(Nc2cc(F)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C11H9F4N5/c12-6-1-5(11(13,14)15)2-7(3-6)20-10-8(16)9(17)18-4-19-10/h1-4H,16H2,(H3,17,18,19,20)
InChIKeyCIUVVGWLLHNGBA-UHFFFAOYSA-N
MW287.22 g/mol
LogP2.54
Rot. Bonds2

About 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine

4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (PubChem CID 143080923) has the molecular formula C11H9F4N5 and a molecular weight of 287.22 g/mol. Its IUPAC name is 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
PubChem CID143080923
Molecular FormulaC11H9F4N5
Molecular Weight287.22 g/mol
Exact Mass287.08
IUPAC Name4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
SMILESNc1ncnc(Nc2cc(F)cc(C(F)(F)F)c2)c1N
InChIInChI=1S/C11H9F4N5/c12-6-1-5(11(13,14)15)2-7(3-6)20-10-8(16)9(17)18-4-19-10/h1-4H,16H2,(H3,17,18,19,20)
InChIKeyCIUVVGWLLHNGBA-UHFFFAOYSA-N
XLogP2.54
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.22
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-(4-fluorophenyl)-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148458
4-N-(3,5-dimethylphenyl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22541066
4-N-(2,4-difluorophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148529
4-N-(3-bromophenyl)-6-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 19148508
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-6-N-(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22541228
4-N,6-N-bis(4-fluorophenyl)pyrimidine-4,5,6-triamine
CID 19148988
4-N-(1,3-benzodioxol-5-yl)-6-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine
CID 22542206
N-[3-fluoro-5-(trifluoromethyl)phenyl]-1H-pyrazolo[4,3-b]pyridin-3-amine
CID 53374209
5-N-[3-fluoro-5-(trifluoromethyl)phenyl]-2,1,3-benzoxadiazole-4,5-diamine
CID 144629370
5-propyl-4-N-[3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80738120
N-[3,5-bis(trifluoromethyl)phenyl]-6,7-dimethylquinazolin-4-amine;dihydrate
CID 159537873
6-N-(3-chloro-5-fluorophenyl)-4-(trifluoromethyl)pyridine-2,6-diamine
CID 107371102

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine (CID 143080923) is 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is Nc1ncnc(Nc2cc(F)cc(C(F)(F)F)c2)c1N.
What is the InChIKey of 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
The InChIKey is CIUVVGWLLHNGBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F4N5/c12-6-1-5(11(13,14)15)2-7(3-6)20-10-8(16)9(17)18-4-19-10/h1-4H,16H2,(H3,17,18,19,20).
What are the key properties of 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine?
4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine has a molecular weight of 287.22 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-fluoro-5-(trifluoromethyl)phenyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 143080923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).