N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine

C14H13ClF3N3 — CID 64586828

IUPACN-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(N(CCCl)Cc2ccccc2)n1
InChIInChI=1S/C14H13ClF3N3/c15-7-9-21(10-11-4-2-1-3-5-11)13-19-8-6-12(20-13)14(16,17)18/h1-6,8H,7,9-10H2
InChIKeyUALHNIKXHSPWCX-UHFFFAOYSA-N
MW315.73 g/mol
LogP3.74
Rot. Bonds5

About N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine

N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 64586828) has the molecular formula C14H13ClF3N3 and a molecular weight of 315.73 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID64586828
Molecular FormulaC14H13ClF3N3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC NameN-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(N(CCCl)Cc2ccccc2)n1
InChIInChI=1S/C14H13ClF3N3/c15-7-9-21(10-11-4-2-1-3-5-11)13-19-8-6-12(20-13)14(16,17)18/h1-6,8H,7,9-10H2
InChIKeyUALHNIKXHSPWCX-UHFFFAOYSA-N
XLogP3.74
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-benzyl-N-(2-chloroethyl)-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-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine (CID 64586828) is N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(N(CCCl)Cc2ccccc2)n1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is UALHNIKXHSPWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3/c15-7-9-21(10-11-4-2-1-3-5-11)13-19-8-6-12(20-13)14(16,17)18/h1-6,8H,7,9-10H2.
What are the key properties of N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine?
N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 315.73 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 64586828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).