1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine

C12H14FN3O — CID 114179972

IUPAC1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine
SMILESCCc1cnc(CNc2ccc(F)cc2N)o1
InChIInChI=1S/C12H14FN3O/c1-2-9-6-16-12(17-9)7-15-11-4-3-8(13)5-10(11)14/h3-6,15H,2,7,14H2,1H3
InChIKeyHLVGKDTVCONAMS-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.57
Rot. Bonds4

About 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine

1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine (PubChem CID 114179972) has the molecular formula C12H14FN3O and a molecular weight of 235.26 g/mol. Its IUPAC name is 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine
PubChem CID114179972
Molecular FormulaC12H14FN3O
Molecular Weight235.26 g/mol
Exact Mass235.11
IUPAC Name1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine
SMILESCCc1cnc(CNc2ccc(F)cc2N)o1
InChIInChI=1S/C12H14FN3O/c1-2-9-6-16-12(17-9)7-15-11-4-3-8(13)5-10(11)14/h3-6,15H,2,7,14H2,1H3
InChIKeyHLVGKDTVCONAMS-UHFFFAOYSA-N
XLogP2.57
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 106369348
3-amino-4-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-N,N-dimethylbenzamide
CID 106369571
2-amino-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzenesulfonamide
CID 106368938
5-amino-2-[(5-ethyl-1,3-oxazol-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 106369551
4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethyl)benzene-1,4-diamine
CID 106369393
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-3,5-difluoro-2-nitroaniline
CID 106373592
5-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-methyl-1,3-benzothiazole-5,6-diamine
CID 106369399
4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-methylsulfanylpyrimidine-4,6-diamine
CID 114181084
4-amino-N-ethyl-3-[(5-ethyl-1,3-oxazol-2-yl)methylamino]benzamide
CID 106369443
4-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]pyrimidine-2,4,6-triamine
CID 106378379
1-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-fluorobenzene-1,2-diamine
CID 79225192
5-bromo-2-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]pyridine-2,3-diamine
CID 106369478

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine?
The IUPAC name of 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine (CID 114179972) is 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine is CCc1cnc(CNc2ccc(F)cc2N)o1.
What is the InChIKey of 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine?
The InChIKey is HLVGKDTVCONAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O/c1-2-9-6-16-12(17-9)7-15-11-4-3-8(13)5-10(11)14/h3-6,15H,2,7,14H2,1H3.
What are the key properties of 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine?
1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine has a molecular weight of 235.26 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-4-fluorobenzene-1,2-diamine is sourced from PubChem (CID 114179972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).