4-chloro-6-fluoro-2H-benzotriazole

C6H3ClFN3 — CID 154729678

IUPAC4-chloro-6-fluoro-2H-benzotriazole
SMILESFc1cc(Cl)c2n[nH]nc2c1
InChIInChI=1S/C6H3ClFN3/c7-4-1-3(8)2-5-6(4)10-11-9-5/h1-2H,(H,9,10,11)
InChIKeySPIMNHSHPHZUID-UHFFFAOYSA-N
MW171.56 g/mol
LogP1.75
Rot. Bonds

About 4-chloro-6-fluoro-2H-benzotriazole

4-chloro-6-fluoro-2H-benzotriazole (PubChem CID 154729678) has the molecular formula C6H3ClFN3 and a molecular weight of 171.56 g/mol. Its IUPAC name is 4-chloro-6-fluoro-2H-benzotriazole.

Molecular Properties

Compound Name4-chloro-6-fluoro-2H-benzotriazole
PubChem CID154729678
Molecular FormulaC6H3ClFN3
Molecular Weight171.56 g/mol
Exact Mass171.00
IUPAC Name4-chloro-6-fluoro-2H-benzotriazole
SMILESFc1cc(Cl)c2n[nH]nc2c1
InChIInChI=1S/C6H3ClFN3/c7-4-1-3(8)2-5-6(4)10-11-9-5/h1-2H,(H,9,10,11)
InChIKeySPIMNHSHPHZUID-UHFFFAOYSA-N
XLogP1.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.56
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-4-fluoro-2H-benzotriazole
CID 138110698
4-chloro-6-fluoro-2H-indazole-3-carbaldehyde
CID 24728176
5-(3-chloro-5-fluoro-2-hydroxyphenyl)-2H-triazole-4-carboxamide
CID 169402286
7-chloro-5-fluoro-1,3-benzothiazole
CID 175806521
4-chloro-6-fluoro-2-(trichloromethyl)-1H-benzimidazole
CID 23131920
2,6-dichloro-4-fluorobenzenethiol
CID 50998605
8-chloro-2-ethyl-6-fluoro-3H-quinazolin-4-one
CID 136743464
7-chloro-5-fluoro-1-methyl-2-(trifluoromethyl)benzimidazole
CID 54058585
2,3-dichloro-5,7-difluoroquinoxaline
CID 82184445
2-benzyl-4-chloro-6-fluoro-1H-benzimidazole
CID 134115858
7-chloro-5-fluoro-2-methyl-1,3-benzothiazole
CID 130063294
8-chloro-6-fluoro-N-methylquinolin-4-amine
CID 62192590

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-fluoro-2H-benzotriazole?
The IUPAC name of 4-chloro-6-fluoro-2H-benzotriazole (CID 154729678) is 4-chloro-6-fluoro-2H-benzotriazole.
What is the SMILES notation for 4-chloro-6-fluoro-2H-benzotriazole?
The canonical SMILES for 4-chloro-6-fluoro-2H-benzotriazole is Fc1cc(Cl)c2n[nH]nc2c1.
What is the InChIKey of 4-chloro-6-fluoro-2H-benzotriazole?
The InChIKey is SPIMNHSHPHZUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3ClFN3/c7-4-1-3(8)2-5-6(4)10-11-9-5/h1-2H,(H,9,10,11).
What are the key properties of 4-chloro-6-fluoro-2H-benzotriazole?
4-chloro-6-fluoro-2H-benzotriazole has a molecular weight of 171.56 g/mol, XLogP of 1.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-fluoro-2H-benzotriazole is sourced from PubChem (CID 154729678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).