4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline

C12H9ClF3N3 — CID 171059565

IUPAC4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline
SMILESFC(F)(F)c1nccc(CNc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H9ClF3N3/c13-8-1-3-9(4-2-8)18-7-10-5-6-17-11(19-10)12(14,15)16/h1-6,18H,7H2
InChIKeyLBEQBOCSNRFLTP-UHFFFAOYSA-N
MW287.67 g/mol
LogP3.76
Rot. Bonds3

About 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline

4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline (PubChem CID 171059565) has the molecular formula C12H9ClF3N3 and a molecular weight of 287.67 g/mol. Its IUPAC name is 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline
PubChem CID171059565
Molecular FormulaC12H9ClF3N3
Molecular Weight287.67 g/mol
Exact Mass287.04
IUPAC Name4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline
SMILESFC(F)(F)c1nccc(CNc2ccc(Cl)cc2)n1
InChIInChI=1S/C12H9ClF3N3/c13-8-1-3-9(4-2-8)18-7-10-5-6-17-11(19-10)12(14,15)16/h1-6,18H,7H2
InChIKeyLBEQBOCSNRFLTP-UHFFFAOYSA-N
XLogP3.76
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.67
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Vorasidenib
CID 117817422
N2-(4-chlorophenyl)pyridine-2,3-diamine
CID 12445422
N-(3-Chlorophenyl)-N'-(2-pyrimidinyl)urea
CID 840362
N-[5-Chloro-6-Methyl-2-(Pyridin-2-Yl)pyrimidin-4-Yl]-N'-[6-(Trifluoromethyl)pyridin-2-Yl]ethane-1,2-Diamine
CID 2725962
1,3,5-Triazine-2,4-diamine, 6-(6-chloro-2-pyridinyl)-N2,N4-bis[(1S)-2,2,2-trifluoro-1-methylethyl]-
CID 117817339
AG-881;AG 881; AG881
CID 117817435
6-[(4-Chloroanilino)methyl]pteridine-2,4-diamine
CID 314603
N-phenyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine
CID 1478450
Bisanilinopyrimidine, 3p
CID 70702128
4-N-[(4-chlorophenyl)methyl]-6-pyridin-2-yl-2-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
CID 118716413
N-(4-chlorophenyl)-4-(pyrimidin-2-yl)piperazine-1-carboxamide
CID 1841807
N-isopropyl-2-(2-pyridinyl)-6-(trifluoromethyl)-4-pyrimidinamine
CID 1475719

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline?
The IUPAC name of 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline (CID 171059565) is 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline.
What is the SMILES notation for 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline?
The canonical SMILES for 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline is FC(F)(F)c1nccc(CNc2ccc(Cl)cc2)n1.
What is the InChIKey of 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline?
The InChIKey is LBEQBOCSNRFLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3/c13-8-1-3-9(4-2-8)18-7-10-5-6-17-11(19-10)12(14,15)16/h1-6,18H,7H2.
What are the key properties of 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline?
4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline has a molecular weight of 287.67 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-(trifluoromethyl)pyrimidin-4-yl]methyl]aniline is sourced from PubChem (CID 171059565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).