N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine

C14H10F4N4O — CID 171998133

IUPACN-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(Cc1noc2cc(F)ccc12)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H10F4N4O/c1-22(13-19-5-4-12(20-13)14(16,17)18)7-10-9-3-2-8(15)6-11(9)23-21-10/h2-6H,7H2,1H3
InChIKeyLNNYUCCJBFSJDT-UHFFFAOYSA-N
MW326.25 g/mol
LogP3.41
Rot. Bonds3

About N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine

N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 171998133) has the molecular formula C14H10F4N4O and a molecular weight of 326.25 g/mol. Its IUPAC name is N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID171998133
Molecular FormulaC14H10F4N4O
Molecular Weight326.25 g/mol
Exact Mass326.08
IUPAC NameN-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCN(Cc1noc2cc(F)ccc12)c1nccc(C(F)(F)F)n1
InChIInChI=1S/C14H10F4N4O/c1-22(13-19-5-4-12(20-13)14(16,17)18)7-10-9-3-2-8(15)6-11(9)23-21-10/h2-6H,7H2,1H3
InChIKeyLNNYUCCJBFSJDT-UHFFFAOYSA-N
XLogP3.41
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.25
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine (CID 171998133) is N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine is CN(Cc1noc2cc(F)ccc12)c1nccc(C(F)(F)F)n1.
What is the InChIKey of N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LNNYUCCJBFSJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F4N4O/c1-22(13-19-5-4-12(20-13)14(16,17)18)7-10-9-3-2-8(15)6-11(9)23-21-10/h2-6H,7H2,1H3.
What are the key properties of N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine?
N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 326.25 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-fluoro-1,2-benzoxazol-3-yl)methyl]-N-methyl-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 171998133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).