2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine

C11H7Cl2FN2 — CID 167496080

IUPAC2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine
SMILESFc1cnc(-c2ccc(Cl)c(CCl)c2)nc1
InChIInChI=1S/C11H7Cl2FN2/c12-4-8-3-7(1-2-10(8)13)11-15-5-9(14)6-16-11/h1-3,5-6H,4H2
InChIKeyJXHDJBWYYBTUAY-UHFFFAOYSA-N
MW257.10 g/mol
LogP3.67
Rot. Bonds2

About 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine

2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine (PubChem CID 167496080) has the molecular formula C11H7Cl2FN2 and a molecular weight of 257.10 g/mol. Its IUPAC name is 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine
PubChem CID167496080
Molecular FormulaC11H7Cl2FN2
Molecular Weight257.10 g/mol
Exact Mass256.00
IUPAC Name2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine
SMILESFc1cnc(-c2ccc(Cl)c(CCl)c2)nc1
InChIInChI=1S/C11H7Cl2FN2/c12-4-8-3-7(1-2-10(8)13)11-15-5-9(14)6-16-11/h1-3,5-6H,4H2
InChIKeyJXHDJBWYYBTUAY-UHFFFAOYSA-N
XLogP3.67
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.10
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-chloro-5-(5-fluoropyrimidin-2-yl)benzoate
CID 167496125
4-[[2-chloro-5-(5-fluoropyrimidin-2-yl)phenyl]methyl]-5-[(4-fluorophenyl)methyl]-2-methyl-1,2,4-triazol-3-one
CID 167496159
2-(4-chloro-3-fluorophenyl)-5-propylpyrimidine
CID 23179827
2-(3-bromo-4-fluorophenyl)-5-(chloromethyl)pyrimidine
CID 82802858
[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]methanol
CID 63086692
2-[2-(3-chloro-4-fluorophenyl)pyrimidin-5-yl]ethanamine
CID 63087706
azane;1,4-dichloro-2-(chloromethyl)benzene
CID 174958411
4-[2-fluoro-4-(5-fluoropyrimidin-2-yl)phenyl]butane-1,2-diamine
CID 166745084
2-(3,4-dichlorophenyl)-5-(difluoromethoxy)pyrimidine
CID 118813907
2-(3,4-dichlorophenyl)-5-methoxypyrimidine
CID 118808074
3-(chloromethyl)-2-(difluoromethyl)-5-[3-(difluoromethyl)-4-fluorophenyl]pyridine;hydrochloride
CID 155385696
(2S)-1-N-[[2-fluoro-4-(5-fluoropyrimidin-2-yl)phenyl]methyl]propane-1,2-diamine
CID 175073722

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine?
The IUPAC name of 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine (CID 167496080) is 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine?
The canonical SMILES for 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine is Fc1cnc(-c2ccc(Cl)c(CCl)c2)nc1.
What is the InChIKey of 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine?
The InChIKey is JXHDJBWYYBTUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2FN2/c12-4-8-3-7(1-2-10(8)13)11-15-5-9(14)6-16-11/h1-3,5-6H,4H2.
What are the key properties of 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine?
2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine has a molecular weight of 257.10 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(chloromethyl)phenyl]-5-fluoropyrimidine is sourced from PubChem (CID 167496080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).