4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine

C11H15ClF3N3 — CID 62088161

IUPAC4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)CC(F)(F)F)c(CCl)n1
InChIInChI=1S/C11H15ClF3N3/c1-7(2)10-16-5-9(8(4-12)17-10)18(3)6-11(13,14)15/h5,7H,4,6H2,1-3H3
InChIKeyMLOKODHLYNYFPW-UHFFFAOYSA-N
MW281.71 g/mol
LogP3.34
Rot. Bonds4

About 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine

4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine (PubChem CID 62088161) has the molecular formula C11H15ClF3N3 and a molecular weight of 281.71 g/mol. Its IUPAC name is 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
PubChem CID62088161
Molecular FormulaC11H15ClF3N3
Molecular Weight281.71 g/mol
Exact Mass281.09
IUPAC Name4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine
SMILESCC(C)c1ncc(N(C)CC(F)(F)F)c(CCl)n1
InChIInChI=1S/C11H15ClF3N3/c1-7(2)10-16-5-9(8(4-12)17-10)18(3)6-11(13,14)15/h5,7H,4,6H2,1-3H3
InChIKeyMLOKODHLYNYFPW-UHFFFAOYSA-N
XLogP3.34
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(Chloromethyl)-2-methylpyrimidine
CID 13258426
2-(Chloromethyl)-4-(trifluoromethyl)pyrimidine
CID 55263674
2-(Chloromethyl)-4-(difluoromethyl)pyrimidine
CID 130559231
2-Propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 18342611
2-Tert-butyl-5-chloro-4-(trifluoromethyl)pyrimidine
CID 19937170
5-Chloro-2-propyl-4-(trifluoromethyl)pyrimidine
CID 22008863
2-Butyl-5-chloro-4-(trifluoromethyl)pyrimidine
CID 54208297
5-Chloro-2-propan-2-yl-4-(trifluoromethyl)pyrimidine
CID 54332877
2,4-Bis[chloro(fluoro)methyl]pyrimidine
CID 57286453
2-(2-Methylpropyl)-4-(trifluoromethyl)pyrimidine
CID 70659147
4-Methyl-2-(trifluoromethyl)-5-pyrimidinamine
CID 82374804
2-Methyl-4-(trifluoromethyl)pyrimidin-5-amine
CID 82374820

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine (CID 62088161) is 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine is CC(C)c1ncc(N(C)CC(F)(F)F)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
The InChIKey is MLOKODHLYNYFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClF3N3/c1-7(2)10-16-5-9(8(4-12)17-10)18(3)6-11(13,14)15/h5,7H,4,6H2,1-3H3.
What are the key properties of 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine?
4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine has a molecular weight of 281.71 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(2,2,2-trifluoroethyl)pyrimidin-5-amine is sourced from PubChem (CID 62088161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).