N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide

C15H11F2N3O — CID 68546888

IUPACN'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide
SMILESC/C(N)=N\c1ccc2oc(-c3ccc(F)c(F)c3)nc2c1
InChIInChI=1S/C15H11F2N3O/c1-8(18)19-10-3-5-14-13(7-10)20-15(21-14)9-2-4-11(16)12(17)6-9/h2-7H,1H3,(H2,18,19)
InChIKeyJFCKBVYRXQDVPV-UHFFFAOYSA-N
MW287.27 g/mol
LogP3.78
Rot. Bonds2

About N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide

N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide (PubChem CID 68546888) has the molecular formula C15H11F2N3O and a molecular weight of 287.27 g/mol. Its IUPAC name is N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide.

Molecular Properties

Compound NameN'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide
PubChem CID68546888
Molecular FormulaC15H11F2N3O
Molecular Weight287.27 g/mol
Exact Mass287.09
IUPAC NameN'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide
SMILESC/C(N)=N\c1ccc2oc(-c3ccc(F)c(F)c3)nc2c1
InChIInChI=1S/C15H11F2N3O/c1-8(18)19-10-3-5-14-13(7-10)20-15(21-14)9-2-4-11(16)12(17)6-9/h2-7H,1H3,(H2,18,19)
InChIKeyJFCKBVYRXQDVPV-UHFFFAOYSA-N
XLogP3.78
TPSA64.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168603247
1-(diaminomethylidene)-2-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]guanidine
CID 168603578
2-chloro-N'-[2-(3,4-dimethoxyphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 169367271
2-chloro-N'-[2-[4-(dimethylamino)phenyl]-1,3-benzoxazol-5-yl]ethanimidamide
CID 169367890
2-chloro-N'-[2-(4-phenylphenyl)-1,3-benzoxazol-5-yl]ethanimidamide
CID 169366935
2-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168602329
2-(4-chlorophenyl)-1,3-benzoxazole-5-carboxamide
CID 67331843
2-(3,4-difluorophenyl)-1,3-benzoxazole-6-carboxylic acid
CID 59626001
2-(4-fluorophenyl)-1,3-benzoxazol-5-ol
CID 3625866
1-(2-fluorophenyl)-N-[2-(4-methoxyphenyl)-1,3-benzoxazol-5-yl]methanimine
CID 171978605
5-methyl-2-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole
CID 11588133
1-[4-(1,3-benzoxazol-2-yl)-2-fluorophenyl]ethanol
CID 21413794

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The IUPAC name of N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide (CID 68546888) is N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide.
What is the SMILES notation for N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The canonical SMILES for N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide is C/C(N)=N\c1ccc2oc(-c3ccc(F)c(F)c3)nc2c1.
What is the InChIKey of N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
The InChIKey is JFCKBVYRXQDVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O/c1-8(18)19-10-3-5-14-13(7-10)20-15(21-14)9-2-4-11(16)12(17)6-9/h2-7H,1H3,(H2,18,19).
What are the key properties of N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide?
N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide has a molecular weight of 287.27 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(3,4-difluorophenyl)-1,3-benzoxazol-5-yl]ethanimidamide is sourced from PubChem (CID 68546888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).