N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide

C13H9ClF3N3O2 — CID 118277138

IUPACN-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(-c2cc(Cl)ccc2NC(=O)C(F)(F)F)ncn1
InChIInChI=1S/C13H9ClF3N3O2/c1-22-11-5-10(18-6-19-11)8-4-7(14)2-3-9(8)20-12(21)13(15,16)17/h2-6H,1H3,(H,20,21)
InChIKeyMIZFIDHOPNQYLV-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.31
Rot. Bonds3

About N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide

N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide (PubChem CID 118277138) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide
PubChem CID118277138
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC NameN-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide
SMILESCOc1cc(-c2cc(Cl)ccc2NC(=O)C(F)(F)F)ncn1
InChIInChI=1S/C13H9ClF3N3O2/c1-22-11-5-10(18-6-19-11)8-4-7(14)2-3-9(8)20-12(21)13(15,16)17/h2-6H,1H3,(H,20,21)
InChIKeyMIZFIDHOPNQYLV-UHFFFAOYSA-N
XLogP3.31
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dichlorophenyl)-6-methoxypyrimidine
CID 50971015
N-(2-amino-4-chlorophenyl)-2,2,2-trifluoroacetamide
CID 14399786
N-(5-chloro-2-iodophenyl)-2,2,2-trifluoroacetamide
CID 87693092
4-[2-(4-bromotriazol-1-yl)-5-chlorophenyl]-6-methoxypyrimidine
CID 118277210
N-[4-chloro-2-[hydroxy(oxido)amino]phenyl]-2,2,2-trifluoroacetamide
CID 163133531
2,2,2-trifluoro-N-(4-fluoro-2-methoxyphenyl)acetamide
CID 62492319
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methoxy-2-methylpropanamide
CID 103029050
N-[4-[[2-(2-fluoropropan-2-yl)pyrimidin-4-yl]amino]-5-(6-methoxypyrimidin-4-yl)-2-pyridinyl]acetamide
CID 170730874
5-chloro-2-[(2-methoxy-4-pyridinyl)methylamino]benzoic acid
CID 62989660
[1-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]triazol-4-yl]-dimethylsulfanium
CID 146838452
6-methoxy-N-(2-phenylphenyl)pyrimidine-4-carboxamide
CID 121167320
N-(4-chloro-2-methylphenyl)-2-methoxypyridine-4-carboxamide
CID 110859208

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide (CID 118277138) is N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide is COc1cc(-c2cc(Cl)ccc2NC(=O)C(F)(F)F)ncn1.
What is the InChIKey of N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
The InChIKey is MIZFIDHOPNQYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c1-22-11-5-10(18-6-19-11)8-4-7(14)2-3-9(8)20-12(21)13(15,16)17/h2-6H,1H3,(H,20,21).
What are the key properties of N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide?
N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide has a molecular weight of 331.68 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(6-methoxypyrimidin-4-yl)phenyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 118277138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).