2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine

C14H10ClFN2O2S — CID 102619649

IUPAC2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3cc(F)ccc3Cl)oc2c1
InChIInChI=1S/C14H10ClFN2O2S/c15-11-3-1-9(16)5-8(11)7-21(19)14-18-12-4-2-10(17)6-13(12)20-14/h1-6H,7,17H2
InChIKeyMQBRHQQDUKPWPO-UHFFFAOYSA-N
MW324.76 g/mol
LogP3.51
Rot. Bonds3

About 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine

2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine (PubChem CID 102619649) has the molecular formula C14H10ClFN2O2S and a molecular weight of 324.76 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
PubChem CID102619649
Molecular FormulaC14H10ClFN2O2S
Molecular Weight324.76 g/mol
Exact Mass324.01
IUPAC Name2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine
SMILESNc1ccc2nc(S(=O)Cc3cc(F)ccc3Cl)oc2c1
InChIInChI=1S/C14H10ClFN2O2S/c15-11-3-1-9(16)5-8(11)7-21(19)14-18-12-4-2-10(17)6-13(12)20-14/h1-6H,7,17H2
InChIKeyMQBRHQQDUKPWPO-UHFFFAOYSA-N
XLogP3.51
TPSA69.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-1,3-benzoxazol-6-amine?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine (CID 102619649) is 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine is Nc1ccc2nc(S(=O)Cc3cc(F)ccc3Cl)oc2c1.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
The InChIKey is MQBRHQQDUKPWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O2S/c15-11-3-1-9(16)5-8(11)7-21(19)14-18-12-4-2-10(17)6-13(12)20-14/h1-6H,7,17H2.
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine?
2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine has a molecular weight of 324.76 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methylsulfinyl]-1,3-benzoxazol-6-amine is sourced from PubChem (CID 102619649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).