4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole

C10H7ClF3N3 — CID 118870094

IUPAC4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
SMILESFc1ccc(-n2cc(CCl)nn2)cc1C(F)F
InChIInChI=1S/C10H7ClF3N3/c11-4-6-5-17(16-15-6)7-1-2-9(12)8(3-7)10(13)14/h1-3,5,10H,4H2
InChIKeyQCJVMOHVFAZSQX-UHFFFAOYSA-N
MW261.63 g/mol
LogP3.08
Rot. Bonds3

About 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole

4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole (PubChem CID 118870094) has the molecular formula C10H7ClF3N3 and a molecular weight of 261.63 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole.

Molecular Properties

Compound Name4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
PubChem CID118870094
Molecular FormulaC10H7ClF3N3
Molecular Weight261.63 g/mol
Exact Mass261.03
IUPAC Name4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole
SMILESFc1ccc(-n2cc(CCl)nn2)cc1C(F)F
InChIInChI=1S/C10H7ClF3N3/c11-4-6-5-17(16-15-6)7-1-2-9(12)8(3-7)10(13)14/h1-3,5,10H,4H2
InChIKeyQCJVMOHVFAZSQX-UHFFFAOYSA-N
XLogP3.08
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.63
LogP ≤ 53.08
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

N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]pyrimidin-2-amine
CID 130309389
4-(chloromethyl)-1-(4-fluoro-3-methoxyphenyl)triazole
CID 114840799
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-methylpyrimidine
CID 130302350
N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-5-ethylpyrimidin-2-amine
CID 130302292
N-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methyl]-1-methylpyrazol-3-amine
CID 130309457
1-(4-chloro-2-fluorophenyl)-4-(chloromethyl)triazole
CID 62401748
1-(3-chloro-5-fluorophenyl)-4-(chloromethyl)triazole
CID 107370651
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluorocyclobutyl)pyrimidine
CID 138623339
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(trifluoromethyl)pyridine
CID 130309424
5-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]pyrimidine
CID 174934349
2-[[1-[3-(difluoromethyl)-4-fluorophenyl]triazol-4-yl]methoxy]-5-(3-fluoro-3-methylazetidin-1-yl)pyrimidine
CID 130309711
2-[[1-[4-chloro-3-(difluoromethyl)phenyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 130302384

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole?
The IUPAC name of 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole (CID 118870094) is 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole.
What is the SMILES notation for 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole?
The canonical SMILES for 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole is Fc1ccc(-n2cc(CCl)nn2)cc1C(F)F.
What is the InChIKey of 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole?
The InChIKey is QCJVMOHVFAZSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClF3N3/c11-4-6-5-17(16-15-6)7-1-2-9(12)8(3-7)10(13)14/h1-3,5,10H,4H2.
What are the key properties of 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole?
4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole has a molecular weight of 261.63 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[3-(difluoromethyl)-4-fluorophenyl]triazole is sourced from PubChem (CID 118870094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).