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

C12H13ClFN3O — CID 114180080

IUPAC4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine
SMILESCc1nc(CNc2cc(Cl)c(F)cc2N)oc1C
InChIInChI=1S/C12H13ClFN3O/c1-6-7(2)18-12(17-6)5-16-11-3-8(13)9(14)4-10(11)15/h3-4,16H,5,15H2,1-2H3
InChIKeyHAYFCKBJUDRBBI-UHFFFAOYSA-N
MW269.71 g/mol
LogP3.28
Rot. Bonds3

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

4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine (PubChem CID 114180080) has the molecular formula C12H13ClFN3O and a molecular weight of 269.71 g/mol. Its IUPAC name is 4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine.

Molecular Properties

Compound Name4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine
PubChem CID114180080
Molecular FormulaC12H13ClFN3O
Molecular Weight269.71 g/mol
Exact Mass269.07
IUPAC Name4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine
SMILESCc1nc(CNc2cc(Cl)c(F)cc2N)oc1C
InChIInChI=1S/C12H13ClFN3O/c1-6-7(2)18-12(17-6)5-16-11-3-8(13)9(14)4-10(11)15/h3-4,16H,5,15H2,1-2H3
InChIKeyHAYFCKBJUDRBBI-UHFFFAOYSA-N
XLogP3.28
TPSA64.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 53.28
H-Bond Donors ≤ 52
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 4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
The IUPAC name of 4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine (CID 114180080) is 4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine.
What is the SMILES notation for 4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
The canonical SMILES for 4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine is Cc1nc(CNc2cc(Cl)c(F)cc2N)oc1C.
What is the InChIKey of 4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
The InChIKey is HAYFCKBJUDRBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClFN3O/c1-6-7(2)18-12(17-6)5-16-11-3-8(13)9(14)4-10(11)15/h3-4,16H,5,15H2,1-2H3.
What are the key properties of 4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine?
4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine has a molecular weight of 269.71 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-fluorobenzene-1,2-diamine is sourced from PubChem (CID 114180080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).