2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine

C14H11ClFN3OS — CID 102619650

IUPAC2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)Cc3cc(F)ccc3Cl)[nH]c2c1
InChIInChI=1S/C14H11ClFN3OS/c15-11-3-1-9(16)5-8(11)7-21(20)14-18-12-4-2-10(17)6-13(12)19-14/h1-6H,7,17H2,(H,18,19)
InChIKeyAKZZQDNQPYWHMC-UHFFFAOYSA-N
MW323.78 g/mol
LogP3.25
Rot. Bonds3

About 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine

2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine (PubChem CID 102619650) has the molecular formula C14H11ClFN3OS and a molecular weight of 323.78 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
PubChem CID102619650
Molecular FormulaC14H11ClFN3OS
Molecular Weight323.78 g/mol
Exact Mass323.03
IUPAC Name2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine
SMILESNc1ccc2nc(S(=O)Cc3cc(F)ccc3Cl)[nH]c2c1
InChIInChI=1S/C14H11ClFN3OS/c15-11-3-1-9(16)5-8(11)7-21(20)14-18-12-4-2-10(17)6-13(12)19-14/h1-6H,7,17H2,(H,18,19)
InChIKeyAKZZQDNQPYWHMC-UHFFFAOYSA-N
XLogP3.25
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine (CID 102619650) is 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine is Nc1ccc2nc(S(=O)Cc3cc(F)ccc3Cl)[nH]c2c1.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine?
The InChIKey is AKZZQDNQPYWHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3OS/c15-11-3-1-9(16)5-8(11)7-21(20)14-18-12-4-2-10(17)6-13(12)19-14/h1-6H,7,17H2,(H,18,19).
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine?
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine has a molecular weight of 323.78 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-3H-benzimidazol-5-amine is sourced from PubChem (CID 102619650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).