4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine

C20H28FN3O3 — CID 144780085

IUPAC4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine
SMILESCC(C)(C)N.CNc1ccc(F)c(C)c1.Cn1cc(C(=O)C=O)cc1C=O
InChIInChI=1S/C8H10FN.C8H7NO3.C4H11N/c1-6-5-7(10-2)3-4-8(6)9;1-9-3-6(8(12)5-11)2-7(9)4-10;1-4(2,3)5/h3-5,10H,1-2H3;2-5H,1H3;5H2,1-3H3
InChIKeySXSRXGFMBMBRNY-UHFFFAOYSA-N
MW377.46 g/mol
LogP3.14
Rot. Bonds4

About 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine

4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine (PubChem CID 144780085) has the molecular formula C20H28FN3O3 and a molecular weight of 377.46 g/mol. Its IUPAC name is 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine.

Molecular Properties

Compound Name4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine
PubChem CID144780085
Molecular FormulaC20H28FN3O3
Molecular Weight377.46 g/mol
Exact Mass377.21
IUPAC Name4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine
SMILESCC(C)(C)N.CNc1ccc(F)c(C)c1.Cn1cc(C(=O)C=O)cc1C=O
InChIInChI=1S/C8H10FN.C8H7NO3.C4H11N/c1-6-5-7(10-2)3-4-8(6)9;1-9-3-6(8(12)5-11)2-7(9)4-10;1-4(2,3)5/h3-5,10H,1-2H3;2-5H,1H3;5H2,1-3H3
InChIKeySXSRXGFMBMBRNY-UHFFFAOYSA-N
XLogP3.14
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.46
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-fluoro-3-methylphenyl)-2-oxoacetamide
CID 115165884
4-(2,6-difluorobenzoyl)-1-methylpyrrole-2-carbaldehyde
CID 3728632
2-amino-2-cyclopropyl-N-(4-fluoro-3-methylphenyl)propanamide
CID 55118792
N-(4-fluoro-3-methylphenyl)-2,2-dimethylpropanamide
CID 63235993
4-fluoro-N,3-dimethylaniline;N-(4-propylphenyl)formamide
CID 143225134
2-amino-N-(3-cyano-4-fluorophenyl)-2-methylpropanamide
CID 62315656
4-fluoro-N-(hydrazinylmethyl)-3-methylaniline
CID 115260421
N-(4-fluoro-3-methylphenyl)-2-hydrazinyl-2-oxoacetamide
CID 62813947
tert-butyl 2-(4-fluoro-3-methylanilino)propanoate
CID 64687141
(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 2951689
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine?
The IUPAC name of 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine (CID 144780085) is 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine.
What is the SMILES notation for 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine?
The canonical SMILES for 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine is CC(C)(C)N.CNc1ccc(F)c(C)c1.Cn1cc(C(=O)C=O)cc1C=O.
What is the InChIKey of 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine?
The InChIKey is SXSRXGFMBMBRNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10FN.C8H7NO3.C4H11N/c1-6-5-7(10-2)3-4-8(6)9;1-9-3-6(8(12)5-11)2-7(9)4-10;1-4(2,3)5/h3-5,10H,1-2H3;2-5H,1H3;5H2,1-3H3.
What are the key properties of 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine?
4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine has a molecular weight of 377.46 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N,3-dimethylaniline;1-methyl-4-oxaldehydoylpyrrole-2-carbaldehyde;2-methylpropan-2-amine is sourced from PubChem (CID 144780085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).