N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine

C11H9ClFN3 — CID 104606690

IUPACN-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(CCl)cc2)nc1
InChIInChI=1S/C11H9ClFN3/c12-5-8-1-3-10(4-2-8)16-11-14-6-9(13)7-15-11/h1-4,6-7H,5H2,(H,14,15,16)
InChIKeyASJZBOZHXZLTQM-UHFFFAOYSA-N
MW237.67 g/mol
LogP3.10
Rot. Bonds3

About N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine

N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine (PubChem CID 104606690) has the molecular formula C11H9ClFN3 and a molecular weight of 237.67 g/mol. Its IUPAC name is N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine
PubChem CID104606690
Molecular FormulaC11H9ClFN3
Molecular Weight237.67 g/mol
Exact Mass237.05
IUPAC NameN-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine
SMILESFc1cnc(Nc2ccc(CCl)cc2)nc1
InChIInChI=1S/C11H9ClFN3/c12-5-8-1-3-10(4-2-8)16-11-14-6-9(13)7-15-11/h1-4,6-7H,5H2,(H,14,15,16)
InChIKeyASJZBOZHXZLTQM-UHFFFAOYSA-N
XLogP3.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.67
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-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-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine?
The IUPAC name of N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine (CID 104606690) is N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine.
What is the SMILES notation for N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine?
The canonical SMILES for N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine is Fc1cnc(Nc2ccc(CCl)cc2)nc1.
What is the InChIKey of N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine?
The InChIKey is ASJZBOZHXZLTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClFN3/c12-5-8-1-3-10(4-2-8)16-11-14-6-9(13)7-15-11/h1-4,6-7H,5H2,(H,14,15,16).
What are the key properties of N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine?
N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine has a molecular weight of 237.67 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(chloromethyl)phenyl]-5-fluoropyrimidin-2-amine is sourced from PubChem (CID 104606690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).