2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine

C14H12FN3O — CID 79892638

IUPAC2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine
SMILESCN(c1cccc(F)c1)c1nc2c(N)cccc2o1
InChIInChI=1S/C14H12FN3O/c1-18(10-5-2-4-9(15)8-10)14-17-13-11(16)6-3-7-12(13)19-14/h2-8H,16H2,1H3
InChIKeyFGBZXNDCJWTERR-UHFFFAOYSA-N
MW257.27 g/mol
LogP3.32
Rot. Bonds2

About 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine

2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine (PubChem CID 79892638) has the molecular formula C14H12FN3O and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine.

Molecular Properties

Compound Name2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine
PubChem CID79892638
Molecular FormulaC14H12FN3O
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine
SMILESCN(c1cccc(F)c1)c1nc2c(N)cccc2o1
InChIInChI=1S/C14H12FN3O/c1-18(10-5-2-4-9(15)8-10)14-17-13-11(16)6-3-7-12(13)19-14/h2-8H,16H2,1H3
InChIKeyFGBZXNDCJWTERR-UHFFFAOYSA-N
XLogP3.32
TPSA55.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Piperazin-1-yl)-1,3-benzoxazole
CID 647818
N-phenyl-1,3-benzoxazol-2-amine
CID 243391
N-methyl-1,3-benzoxazol-2-amine
CID 590605
N-(2-fluorophenyl)-1,3-benzoxazol-2-amine
CID 1505210
N-methyl-N'-(2-methyl-1,3-benzoxazol-6-yl)urea
CID 2824070
N-(1,3-benzoxazol-6-yl)-N'-phenylurea
CID 3845234
6-fluoro-3-(6-fluoro-1,3-benzoxazol-2-yl)-1H-benzimidazol-2-one
CID 9817367
3-(1,3-benzoxazol-2-yl)-1H-benzimidazol-2-one
CID 10198876
3-(7-fluoro-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one
CID 15428740
3-(1,3-benzoxazol-2-yl)-6-fluoro-1H-benzimidazol-2-one
CID 15428741
6-fluoro-3-(7-fluoro-1,3-benzoxazol-2-yl)-1H-benzimidazol-2-one
CID 15428750
3-(5-methoxy-1,3-benzoxazol-2-yl)-4,5,6,7-tetrahydro-1H-benzimidazol-2-one
CID 44325230

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine?
The IUPAC name of 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine (CID 79892638) is 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine.
What is the SMILES notation for 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine?
The canonical SMILES for 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine is CN(c1cccc(F)c1)c1nc2c(N)cccc2o1.
What is the InChIKey of 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine?
The InChIKey is FGBZXNDCJWTERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O/c1-18(10-5-2-4-9(15)8-10)14-17-13-11(16)6-3-7-12(13)19-14/h2-8H,16H2,1H3.
What are the key properties of 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine?
2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine has a molecular weight of 257.27 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-fluorophenyl)-2-N-methyl-1,3-benzoxazole-2,4-diamine is sourced from PubChem (CID 79892638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).