2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine

C14H9ClF2N2O — CID 91675007

IUPAC2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine
SMILESCc1cc(N)cc2nc(-c3cc(F)c(F)cc3Cl)oc12
InChIInChI=1S/C14H9ClF2N2O/c1-6-2-7(18)3-12-13(6)20-14(19-12)8-4-10(16)11(17)5-9(8)15/h2-5H,18H2,1H3
InChIKeyBSBFCDUBLHQJCS-UHFFFAOYSA-N
MW294.69 g/mol
LogP4.32
Rot. Bonds1

About 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine

2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine (PubChem CID 91675007) has the molecular formula C14H9ClF2N2O and a molecular weight of 294.69 g/mol. Its IUPAC name is 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine
PubChem CID91675007
Molecular FormulaC14H9ClF2N2O
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine
SMILESCc1cc(N)cc2nc(-c3cc(F)c(F)cc3Cl)oc12
InChIInChI=1S/C14H9ClF2N2O/c1-6-2-7(18)3-12-13(6)20-14(19-12)8-4-10(16)11(17)5-9(8)15/h2-5H,18H2,1H3
InChIKeyBSBFCDUBLHQJCS-UHFFFAOYSA-N
XLogP4.32
TPSA52.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine?
The IUPAC name of 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine (CID 91675007) is 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine is Cc1cc(N)cc2nc(-c3cc(F)c(F)cc3Cl)oc12.
What is the InChIKey of 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine?
The InChIKey is BSBFCDUBLHQJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF2N2O/c1-6-2-7(18)3-12-13(6)20-14(19-12)8-4-10(16)11(17)5-9(8)15/h2-5H,18H2,1H3.
What are the key properties of 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine?
2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine has a molecular weight of 294.69 g/mol, XLogP of 4.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4,5-difluorophenyl)-7-methyl-1,3-benzoxazol-5-amine is sourced from PubChem (CID 91675007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).