methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate

C12H18FN3O2 — CID 147944654

IUPACmethyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate
SMILESCCN(CC)c1cc(C(=O)OC)c(N)c(F)c1N
InChIInChI=1S/C12H18FN3O2/c1-4-16(5-2)8-6-7(12(17)18-3)10(14)9(13)11(8)15/h6H,4-5,14-15H2,1-3H3
InChIKeyIMKVWRDSJOLFRQ-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.62
Rot. Bonds4

About methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate

methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate (PubChem CID 147944654) has the molecular formula C12H18FN3O2 and a molecular weight of 255.29 g/mol. Its IUPAC name is methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate
PubChem CID147944654
Molecular FormulaC12H18FN3O2
Molecular Weight255.29 g/mol
Exact Mass255.14
IUPAC Namemethyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate
SMILESCCN(CC)c1cc(C(=O)OC)c(N)c(F)c1N
InChIInChI=1S/C12H18FN3O2/c1-4-16(5-2)8-6-7(12(17)18-3)10(14)9(13)11(8)15/h6H,4-5,14-15H2,1-3H3
InChIKeyIMKVWRDSJOLFRQ-UHFFFAOYSA-N
XLogP1.62
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,4-diamino-3-fluoro-5-nitrosobenzoate
CID 90693301
methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
CID 102995958
methyl 2,4-diamino-3-fluorobenzoate
CID 171030777
methyl 2-amino-3,4-difluorobenzoate
CID 22621156
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
methyl 2-amino-3-fluoro-4-methylbenzoate;hydrochloride
CID 135309344
methyl 4-(diethylamino)-2-hydroxybenzoate
CID 18402115
methyl 2-amino-4-[4-(3-amino-2,6-difluoro-4-formylphenoxy)butoxy]-3,5-difluorobenzoate
CID 162752336
methyl 2-amino-4-bromo-3-fluorobenzoate
CID 118513566
methyl 2-amino-3-[benzyl(ethyl)amino]benzoate
CID 115544694
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 2-amino-3-[ethyl-(2-fluorophenyl)carbamoyl]oxybenzoate
CID 154323114

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate?
The IUPAC name of methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate (CID 147944654) is methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate.
What is the SMILES notation for methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate?
The canonical SMILES for methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate is CCN(CC)c1cc(C(=O)OC)c(N)c(F)c1N.
What is the InChIKey of methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate?
The InChIKey is IMKVWRDSJOLFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FN3O2/c1-4-16(5-2)8-6-7(12(17)18-3)10(14)9(13)11(8)15/h6H,4-5,14-15H2,1-3H3.
What are the key properties of methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate?
methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate has a molecular weight of 255.29 g/mol, XLogP of 1.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-diamino-5-(diethylamino)-3-fluorobenzoate is sourced from PubChem (CID 147944654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).